REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r10_1_A DATA FIRST_RESID 18 DATA SEQUENCE RPKYLPGXHP KNQEKTPHVD YNAPLNPKSE LFLDDWHIPK FNRFISFTLD DATA SEQUENCE VLIDKYKDIF KDFIKLPSRK FHPQYYYKIQ QPMSINEIKS RDYEYEDGPS DATA SEQUENCE NFLLDVELLT KNCQAYNEYD SLIVKNSMQV VMLIEFEVLK AKNLKRNYLI DATA SEQUENCE NSEVKAKLLH YLNKLVDATE KKINQALLGA SSPKNLDDKV KLSEPFMELV DATA SEQUENCE DKDELPEYYE IVHSPMALSI VKQNLEIGQY SKIYDFIIDM LLVFQNAHIF DATA SEQUENCE NDPSALIYKD ATTLTNYFNY LIQKEFFPEL QDLNERGEIN LEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.326 176.300 0.044 0.000 0.893 18 R CA 0.000 56.121 56.100 0.035 0.000 0.921 18 R CB 0.000 30.316 30.300 0.026 0.000 0.687 19 P HA 0.403 nan 4.420 nan 0.000 0.282 19 P C 0.478 177.811 177.300 0.056 0.000 1.249 19 P CA -0.714 62.434 63.100 0.081 0.000 0.806 19 P CB 1.103 32.868 31.700 0.109 0.000 0.984 20 K N 0.597 121.029 120.400 0.053 0.000 2.026 20 K HA -0.092 4.250 4.320 0.037 0.000 0.208 20 K C 0.152 176.639 176.600 -0.188 0.000 1.048 20 K CA 1.459 57.699 56.287 -0.078 0.000 0.929 20 K CB -0.363 32.074 32.500 -0.105 0.000 0.713 20 K HN 0.529 nan 8.250 nan 0.000 0.439 21 Y N 1.120 121.436 120.300 0.028 0.000 2.367 21 Y HA 0.228 4.799 4.550 0.035 0.000 0.342 21 Y C 0.509 176.433 175.900 0.041 0.000 0.979 21 Y CA -0.549 57.559 58.100 0.013 0.000 1.161 21 Y CB 0.747 39.218 38.460 0.018 0.000 1.155 21 Y HN -0.133 nan 8.280 nan 0.000 0.503 22 L N 6.802 128.115 121.223 0.150 0.000 2.397 22 L HA 0.308 4.670 4.340 0.037 0.000 0.271 22 L C -1.837 175.212 176.870 0.297 0.000 1.148 22 L CA -1.800 53.151 54.840 0.185 0.000 0.825 22 L CB 0.681 42.847 42.059 0.178 0.000 1.117 22 L HN 0.427 nan 8.230 nan 0.000 0.456 23 P HA 0.424 nan 4.420 nan 0.000 0.297 23 P C -0.063 177.286 177.300 0.081 0.000 1.307 23 P CA 0.031 63.224 63.100 0.155 0.000 0.773 23 P CB 1.051 32.797 31.700 0.077 0.000 1.265 27 P HA -0.033 nan 4.420 nan 0.000 0.264 27 P C -0.019 177.162 177.300 -0.198 0.000 1.193 27 P CA 0.185 63.074 63.100 -0.351 0.000 0.763 27 P CB 1.035 32.516 31.700 -0.365 0.000 0.810 28 K N 2.563 122.820 120.400 -0.238 0.000 2.414 28 K HA 0.046 4.388 4.320 0.037 0.000 0.272 28 K C 0.636 177.170 176.600 -0.110 0.000 0.993 28 K CA 0.063 56.278 56.287 -0.120 0.000 0.964 28 K CB 0.009 32.446 32.500 -0.105 0.000 0.925 28 K HN 0.312 nan 8.250 nan 0.000 0.487 29 N N 3.174 121.844 118.700 -0.050 0.000 3.245 29 N HA 0.019 4.782 4.740 0.037 0.000 0.296 29 N C -1.201 174.299 175.510 -0.016 0.000 1.254 29 N CA 0.236 53.270 53.050 -0.027 0.000 1.190 29 N CB 0.276 38.760 38.487 -0.007 0.000 1.460 29 N HN 0.377 nan 8.380 nan 0.000 0.538 30 Q N 0.133 119.920 119.800 -0.022 0.000 2.290 30 Q HA 0.171 4.533 4.340 0.037 0.000 0.269 30 Q C 0.509 176.525 176.000 0.025 0.000 1.016 30 Q CA -0.423 55.377 55.803 -0.005 0.000 0.754 30 Q CB 1.559 30.284 28.738 -0.022 0.000 1.247 30 Q HN 0.343 nan 8.270 nan 0.000 0.451 31 E N 2.306 122.528 120.200 0.037 0.000 2.049 31 E HA -0.148 4.224 4.350 0.037 0.000 0.198 31 E C -0.372 176.279 176.600 0.085 0.000 1.007 31 E CA 1.361 57.797 56.400 0.061 0.000 0.809 31 E CB 0.413 30.137 29.700 0.041 0.000 0.749 31 E HN 0.361 nan 8.360 nan 0.000 0.450 32 K N 0.407 120.844 120.400 0.062 0.000 2.221 32 K HA 0.212 4.554 4.320 0.037 0.000 0.258 32 K C -0.462 176.172 176.600 0.056 0.000 0.944 32 K CA -0.295 56.035 56.287 0.071 0.000 0.823 32 K CB 2.057 34.587 32.500 0.051 0.000 1.113 32 K HN -0.050 nan 8.250 nan 0.000 0.431 33 T N 1.561 116.155 114.554 0.067 0.000 2.807 33 T HA 0.461 4.833 4.350 0.037 0.000 0.279 33 T C -2.250 172.478 174.700 0.047 0.000 0.993 33 T CA -1.819 60.305 62.100 0.040 0.000 0.970 33 T CB 1.006 69.886 68.868 0.020 0.000 0.950 33 T HN 0.352 nan 8.240 nan 0.000 0.441 34 P HA 0.214 nan 4.420 nan 0.000 0.274 34 P C -0.278 177.061 177.300 0.065 0.000 1.231 34 P CA -0.321 62.817 63.100 0.063 0.000 0.790 34 P CB 0.238 31.962 31.700 0.040 0.000 0.951 35 H N -0.099 118.979 119.070 0.013 0.000 2.948 35 H HA 0.211 4.790 4.556 0.037 0.000 0.351 35 H C -0.803 174.536 175.328 0.017 0.000 1.079 35 H CA -0.514 55.544 56.048 0.017 0.000 1.407 35 H CB 0.196 29.971 29.762 0.021 0.000 1.373 35 H HN 0.048 nan 8.280 nan 0.000 0.605 36 V N 4.033 123.803 119.914 -0.241 0.000 2.394 36 V HA 0.039 4.181 4.120 0.037 0.000 0.282 36 V C 0.085 176.032 176.094 -0.246 0.000 1.031 36 V CA -0.683 61.441 62.300 -0.293 0.000 0.881 36 V CB 1.237 33.010 31.823 -0.083 0.000 0.982 36 V HN 0.911 nan 8.190 nan 0.000 0.451 37 D N 3.482 123.682 120.400 -0.332 0.000 2.383 37 D HA -0.001 4.661 4.640 0.037 0.000 0.245 37 D C 0.722 177.064 176.300 0.069 0.000 1.263 37 D CA 0.059 54.071 54.000 0.020 0.000 0.936 37 D CB 0.409 41.234 40.800 0.043 0.000 1.053 37 D HN 0.571 nan 8.370 nan 0.000 0.507 38 Y N 4.898 125.225 120.300 0.046 0.000 2.151 38 Y HA -0.262 4.311 4.550 0.038 0.000 0.284 38 Y C 1.548 177.476 175.900 0.047 0.000 1.166 38 Y CA 1.793 59.922 58.100 0.049 0.000 1.163 38 Y CB 0.047 38.552 38.460 0.075 0.000 0.974 38 Y HN 0.422 nan 8.280 nan 0.000 0.511 39 N N 0.357 119.062 118.700 0.009 0.000 2.409 39 N HA 0.040 4.802 4.740 0.037 0.000 0.179 39 N C 0.221 175.644 175.510 -0.145 0.000 1.032 39 N CA 0.858 53.862 53.050 -0.075 0.000 0.898 39 N CB -0.273 38.265 38.487 0.085 0.000 0.971 39 N HN 0.272 nan 8.380 nan 0.000 0.441 40 A N 2.631 125.373 122.820 -0.131 0.000 2.302 40 A HA 0.425 4.767 4.320 0.037 0.000 0.295 40 A C -2.239 175.180 177.584 -0.275 0.000 1.235 40 A CA -1.209 50.727 52.037 -0.168 0.000 0.876 40 A CB 0.220 19.163 19.000 -0.095 0.000 1.133 40 A HN -0.050 nan 8.150 nan 0.000 0.533 41 P HA 0.110 nan 4.420 nan 0.000 0.269 41 P C 0.845 177.952 177.300 -0.321 0.000 1.215 41 P CA -0.276 62.442 63.100 -0.636 0.000 0.780 41 P CB 0.548 31.545 31.700 -1.172 0.000 0.898 42 L N 0.601 121.696 121.223 -0.213 0.000 2.131 42 L HA -0.098 4.264 4.340 0.037 0.000 0.210 42 L C 1.049 177.864 176.870 -0.091 0.000 1.092 42 L CA 1.461 56.233 54.840 -0.113 0.000 0.759 42 L CB -0.356 41.664 42.059 -0.065 0.000 0.903 42 L HN 0.443 nan 8.230 nan 0.000 0.435 43 N N -0.904 117.743 118.700 -0.090 0.000 2.664 43 N HA 0.194 4.956 4.740 0.037 0.000 0.257 43 N C -2.045 173.437 175.510 -0.047 0.000 1.108 43 N CA -1.885 51.146 53.050 -0.031 0.000 0.822 43 N CB 1.288 39.803 38.487 0.045 0.000 1.199 43 N HN -0.250 nan 8.380 nan 0.000 0.529 44 P HA -0.130 nan 4.420 nan 0.000 0.217 44 P C 0.464 177.788 177.300 0.041 0.000 1.148 44 P CA 1.356 64.422 63.100 -0.056 0.000 0.828 44 P CB 0.349 32.019 31.700 -0.049 0.000 0.783 45 K N -0.730 119.703 120.400 0.056 0.000 2.525 45 K HA 0.062 4.405 4.320 0.037 0.000 0.192 45 K C 0.876 177.548 176.600 0.120 0.000 1.029 45 K CA 0.085 56.422 56.287 0.083 0.000 1.029 45 K CB -0.185 32.359 32.500 0.073 0.000 0.814 45 K HN 0.053 nan 8.250 nan 0.000 0.503 46 S N 1.740 117.535 115.700 0.159 0.000 2.531 46 S HA -0.022 4.470 4.470 0.037 0.000 0.279 46 S C 1.205 175.930 174.600 0.209 0.000 1.305 46 S CA -0.494 57.828 58.200 0.203 0.000 1.058 46 S CB 0.827 64.200 63.200 0.288 0.000 0.899 46 S HN 0.398 nan 8.310 nan 0.000 0.493 47 E N 5.186 125.472 120.200 0.144 0.000 2.265 47 E HA -0.132 4.240 4.350 0.037 0.000 0.196 47 E C 1.432 178.087 176.600 0.091 0.000 0.996 47 E CA 0.877 57.341 56.400 0.106 0.000 0.832 47 E CB -0.316 29.419 29.700 0.057 0.000 0.756 47 E HN 0.774 nan 8.360 nan 0.000 0.491 48 L N -0.473 120.785 121.223 0.057 0.000 2.127 48 L HA -0.124 4.238 4.340 0.037 0.000 0.211 48 L C 1.772 178.685 176.870 0.073 0.000 1.089 48 L CA 1.211 56.040 54.840 -0.018 0.000 0.757 48 L CB -0.295 41.693 42.059 -0.118 0.000 0.899 48 L HN 0.168 nan 8.230 nan 0.000 0.434 49 F N -1.558 118.519 119.950 0.210 0.000 2.622 49 F HA 0.091 4.640 4.527 0.038 0.000 0.288 49 F C 2.050 177.925 175.800 0.126 0.000 1.120 49 F CA 0.224 58.322 58.000 0.165 0.000 1.423 49 F CB 0.085 39.144 39.000 0.098 0.000 1.127 49 F HN -0.161 nan 8.300 nan 0.000 0.588 50 L N -0.762 120.626 121.223 0.276 0.000 2.270 50 L HA 0.024 4.386 4.340 0.037 0.000 0.210 50 L C -0.090 176.867 176.870 0.144 0.000 1.104 50 L CA 0.653 55.600 54.840 0.178 0.000 0.804 50 L CB -0.261 41.881 42.059 0.139 0.000 0.937 50 L HN -0.081 nan 8.230 nan 0.000 0.450 51 D N -0.398 120.108 120.400 0.177 0.000 2.229 51 D HA 0.180 4.842 4.640 0.037 0.000 0.249 51 D C -0.557 175.864 176.300 0.202 0.000 1.027 51 D CA -0.331 53.770 54.000 0.169 0.000 0.923 51 D CB 1.323 42.215 40.800 0.154 0.000 1.174 51 D HN -0.183 nan 8.370 nan 0.000 0.443 52 D N 1.577 122.039 120.400 0.104 0.000 2.295 52 D HA 0.220 4.882 4.640 0.037 0.000 0.248 52 D C -0.473 175.881 176.300 0.089 0.000 1.154 52 D CA -0.296 53.705 54.000 0.002 0.000 0.857 52 D CB 0.476 41.261 40.800 -0.024 0.000 1.117 52 D HN 0.297 nan 8.370 nan 0.000 0.468 53 W N 2.704 123.934 121.300 -0.117 0.000 3.167 53 W HA 0.443 5.125 4.660 0.036 0.000 0.324 53 W C -1.572 174.856 176.519 -0.150 0.000 1.230 53 W CA -0.874 56.387 57.345 -0.141 0.000 1.184 53 W CB 0.530 29.881 29.460 -0.181 0.000 1.414 53 W HN 0.312 nan 8.180 nan 0.000 0.551 54 H N 1.731 120.782 119.070 -0.032 0.000 2.840 54 H HA 0.591 5.169 4.556 0.037 0.000 0.340 54 H C -1.580 173.665 175.328 -0.138 0.000 1.004 54 H CA -0.661 55.257 56.048 -0.217 0.000 1.288 54 H CB 1.517 31.164 29.762 -0.192 0.000 1.607 54 H HN 0.447 nan 8.280 nan 0.000 0.522 55 I N 8.105 128.307 120.570 -0.614 0.000 2.330 55 I HA 0.290 4.482 4.170 0.037 0.000 0.289 55 I C -2.063 173.624 176.117 -0.717 0.000 1.001 55 I CA -2.049 58.900 61.300 -0.586 0.000 1.193 55 I CB 1.655 39.336 38.000 -0.532 0.000 1.345 55 I HN 0.499 nan 8.210 nan 0.000 0.461 56 P HA 0.026 nan 4.420 nan 0.000 0.269 56 P C -0.717 176.522 177.300 -0.103 0.000 1.215 56 P CA -0.308 62.586 63.100 -0.343 0.000 0.780 56 P CB 0.428 32.024 31.700 -0.174 0.000 0.898 57 K N 0.480 120.881 120.400 0.002 0.000 3.451 57 K HA -0.222 4.120 4.320 0.037 0.000 0.273 57 K C 0.503 177.195 176.600 0.153 0.000 0.944 57 K CA -0.117 56.213 56.287 0.072 0.000 0.734 57 K CB -1.637 30.889 32.500 0.044 0.000 1.437 57 K HN 0.361 nan 8.250 nan 0.000 0.454 58 F N 1.428 121.360 119.950 -0.029 0.000 2.134 58 F HA -0.157 4.392 4.527 0.036 0.000 0.299 58 F C 1.801 177.647 175.800 0.078 0.000 1.097 58 F CA 1.643 59.631 58.000 -0.020 0.000 1.264 58 F CB -0.058 38.894 39.000 -0.079 0.000 1.001 58 F HN 0.253 nan 8.300 nan 0.000 0.479 59 N N 0.391 119.121 118.700 0.049 0.000 2.120 59 N HA -0.178 4.584 4.740 0.037 0.000 0.188 59 N C 2.113 177.623 175.510 -0.001 0.000 1.024 59 N CA 1.218 54.255 53.050 -0.022 0.000 0.852 59 N CB -0.549 37.975 38.487 0.062 0.000 1.003 59 N HN 0.300 nan 8.380 nan 0.000 0.424 60 R N -0.229 120.306 120.500 0.058 0.000 2.081 60 R HA -0.098 4.264 4.340 0.037 0.000 0.235 60 R C 2.128 178.482 176.300 0.090 0.000 1.131 60 R CA 1.053 57.193 56.100 0.068 0.000 0.960 60 R CB -0.362 29.974 30.300 0.060 0.000 0.856 60 R HN 0.239 nan 8.270 nan 0.000 0.436 61 F N 0.703 120.629 119.950 -0.039 0.000 2.134 61 F HA -0.125 4.424 4.527 0.036 0.000 0.299 61 F C 1.719 177.496 175.800 -0.038 0.000 1.097 61 F CA 1.394 59.386 58.000 -0.013 0.000 1.264 61 F CB -0.121 38.893 39.000 0.023 0.000 1.001 61 F HN -0.043 nan 8.300 nan 0.000 0.479 62 I N -0.444 120.009 120.570 -0.195 0.000 2.179 62 I HA -0.301 3.891 4.170 0.037 0.000 0.242 62 I C 2.559 178.571 176.117 -0.175 0.000 1.088 62 I CA 1.533 62.614 61.300 -0.365 0.000 1.357 62 I CB -0.725 36.941 38.000 -0.557 0.000 1.051 62 I HN 0.087 nan 8.210 nan 0.000 0.409 63 S N 0.328 115.988 115.700 -0.067 0.000 2.368 63 S HA -0.168 4.324 4.470 0.037 0.000 0.224 63 S C 1.865 176.457 174.600 -0.013 0.000 1.029 63 S CA 1.232 59.428 58.200 -0.007 0.000 0.988 63 S CB -0.408 62.812 63.200 0.032 0.000 0.838 63 S HN 0.385 nan 8.310 nan 0.000 0.462 64 F N 2.556 122.418 119.950 -0.147 0.000 2.043 64 F HA -0.224 4.325 4.527 0.036 0.000 0.297 64 F C 2.493 178.167 175.800 -0.209 0.000 1.121 64 F CA 2.033 59.940 58.000 -0.154 0.000 1.199 64 F CB -1.033 37.880 39.000 -0.143 0.000 0.968 64 F HN 0.120 nan 8.300 nan 0.000 0.478 65 T N 1.656 116.088 114.554 -0.202 0.000 2.720 65 T HA -0.201 4.171 4.350 0.037 0.000 0.268 65 T C 2.139 176.695 174.700 -0.240 0.000 1.037 65 T CA 1.820 63.733 62.100 -0.313 0.000 1.144 65 T CB -0.609 67.916 68.868 -0.572 0.000 0.864 65 T HN 0.252 nan 8.240 nan 0.000 0.444 66 L N 0.788 121.918 121.223 -0.155 0.000 2.083 66 L HA -0.117 4.245 4.340 0.037 0.000 0.209 66 L C 2.483 179.261 176.870 -0.153 0.000 1.083 66 L CA 1.156 55.959 54.840 -0.063 0.000 0.752 66 L CB -0.547 41.543 42.059 0.051 0.000 0.899 66 L HN 0.171 nan 8.230 nan 0.000 0.433 67 D N -0.423 119.859 120.400 -0.197 0.000 2.117 67 D HA -0.133 4.529 4.640 0.037 0.000 0.198 67 D C 2.366 178.477 176.300 -0.314 0.000 0.982 67 D CA 0.976 54.840 54.000 -0.226 0.000 0.828 67 D CB -0.227 40.447 40.800 -0.211 0.000 0.967 67 D HN 0.061 nan 8.370 nan 0.000 0.464 68 V N 1.255 120.908 119.914 -0.436 0.000 2.282 68 V HA -0.253 3.889 4.120 0.037 0.000 0.249 68 V C 2.635 178.536 176.094 -0.322 0.000 1.057 68 V CA 1.367 63.425 62.300 -0.404 0.000 1.032 68 V CB -0.489 31.065 31.823 -0.448 0.000 0.645 68 V HN 0.211 nan 8.190 nan 0.000 0.447 69 L N -1.055 119.964 121.223 -0.341 0.000 2.056 69 L HA -0.138 4.224 4.340 0.037 0.000 0.207 69 L C 2.366 178.782 176.870 -0.757 0.000 1.078 69 L CA 1.505 56.062 54.840 -0.471 0.000 0.749 69 L CB -0.491 41.231 42.059 -0.562 0.000 0.901 69 L HN 0.248 nan 8.230 nan 0.000 0.433 70 I N 0.421 120.612 120.570 -0.633 0.000 2.248 70 I HA -0.357 3.835 4.170 0.037 0.000 0.248 70 I C 2.204 178.187 176.117 -0.224 0.000 1.107 70 I CA 1.908 62.989 61.300 -0.366 0.000 1.373 70 I CB -0.232 37.692 38.000 -0.127 0.000 1.055 70 I HN 0.360 nan 8.210 nan 0.000 0.418 71 D N 0.499 120.758 120.400 -0.234 0.000 2.137 71 D HA -0.216 4.447 4.640 0.037 0.000 0.202 71 D C 2.208 178.375 176.300 -0.222 0.000 0.970 71 D CA 1.182 55.070 54.000 -0.187 0.000 0.837 71 D CB 0.018 40.708 40.800 -0.183 0.000 0.981 71 D HN 0.067 nan 8.370 nan 0.000 0.475 72 K N -1.411 118.796 120.400 -0.321 0.000 2.097 72 K HA -0.108 4.234 4.320 0.037 0.000 0.205 72 K C 0.096 176.336 176.600 -0.599 0.000 1.050 72 K CA 0.897 56.885 56.287 -0.498 0.000 0.938 72 K CB 0.032 32.139 32.500 -0.656 0.000 0.718 72 K HN 0.234 nan 8.250 nan 0.000 0.442 73 Y N 0.332 120.530 120.300 -0.170 0.000 2.557 73 Y HA 0.251 4.824 4.550 0.038 0.000 0.352 73 Y C 0.667 176.589 175.900 0.037 0.000 0.918 73 Y CA -0.679 57.393 58.100 -0.047 0.000 1.232 73 Y CB 0.814 39.297 38.460 0.037 0.000 1.235 73 Y HN -0.109 nan 8.280 nan 0.000 0.596 74 K N 0.448 120.896 120.400 0.080 0.000 2.032 74 K HA -0.163 4.179 4.320 0.037 0.000 0.209 74 K C 1.348 178.022 176.600 0.122 0.000 1.048 74 K CA 2.044 58.380 56.287 0.082 0.000 0.927 74 K CB 0.100 32.608 32.500 0.013 0.000 0.712 74 K HN 0.370 nan 8.250 nan 0.000 0.441 75 D N 0.108 120.552 120.400 0.073 0.000 2.144 75 D HA -0.137 4.525 4.640 0.037 0.000 0.199 75 D C 1.850 178.167 176.300 0.028 0.000 0.984 75 D CA 1.196 55.209 54.000 0.022 0.000 0.834 75 D CB -0.050 40.727 40.800 -0.038 0.000 0.955 75 D HN 0.294 nan 8.370 nan 0.000 0.465 76 I N -0.372 120.241 120.570 0.071 0.000 2.333 76 I HA -0.175 4.017 4.170 0.037 0.000 0.246 76 I C 2.012 178.255 176.117 0.211 0.000 1.106 76 I CA 0.659 62.007 61.300 0.081 0.000 1.411 76 I CB -0.224 37.814 38.000 0.063 0.000 1.082 76 I HN -0.169 nan 8.210 nan 0.000 0.420 77 F N 2.060 122.084 119.950 0.122 0.000 2.367 77 F HA -0.094 4.456 4.527 0.037 0.000 0.298 77 F C 2.530 178.440 175.800 0.183 0.000 1.094 77 F CA 0.955 59.065 58.000 0.184 0.000 1.409 77 F CB -0.502 38.566 39.000 0.113 0.000 1.064 77 F HN 0.037 nan 8.300 nan 0.000 0.528 78 K N 0.037 120.570 120.400 0.220 0.000 2.107 78 K HA -0.259 4.084 4.320 0.037 0.000 0.211 78 K C 0.919 177.479 176.600 -0.067 0.000 1.049 78 K CA 2.302 58.631 56.287 0.070 0.000 0.927 78 K CB -0.771 31.742 32.500 0.021 0.000 0.714 78 K HN 0.134 nan 8.250 nan 0.000 0.452 79 D N -0.239 120.014 120.400 -0.245 0.000 2.378 79 D HA -0.010 4.652 4.640 0.037 0.000 0.227 79 D C 0.575 176.349 176.300 -0.876 0.000 1.012 79 D CA 0.667 54.294 54.000 -0.622 0.000 0.905 79 D CB -0.047 40.230 40.800 -0.872 0.000 0.895 79 D HN 0.340 nan 8.370 nan 0.000 0.532 80 F N -0.660 119.246 119.950 -0.074 0.000 2.682 80 F HA 0.345 4.895 4.527 0.038 0.000 0.308 80 F C 1.791 177.581 175.800 -0.017 0.000 1.093 80 F CA -0.326 57.627 58.000 -0.080 0.000 1.244 80 F CB 0.136 39.046 39.000 -0.151 0.000 1.052 80 F HN -0.105 nan 8.300 nan 0.000 0.573 81 I N -0.144 120.481 120.570 0.092 0.000 2.277 81 I HA -0.095 4.097 4.170 0.037 0.000 0.243 81 I C 0.848 177.000 176.117 0.059 0.000 1.094 81 I CA 1.136 62.498 61.300 0.102 0.000 1.393 81 I CB -0.082 37.971 38.000 0.089 0.000 1.078 81 I HN -0.100 nan 8.210 nan 0.000 0.417 82 K N 0.980 121.384 120.400 0.008 0.000 2.166 82 K HA 0.513 4.855 4.320 0.037 0.000 0.245 82 K C -0.628 175.960 176.600 -0.020 0.000 0.967 82 K CA -0.820 55.471 56.287 0.007 0.000 0.863 82 K CB 1.813 34.311 32.500 -0.003 0.000 1.107 82 K HN -0.018 nan 8.250 nan 0.000 0.436 83 L N 2.438 123.670 121.223 0.015 0.000 2.483 83 L HA 0.082 4.445 4.340 0.037 0.000 0.275 83 L C -1.937 174.892 176.870 -0.067 0.000 1.220 83 L CA -1.614 53.231 54.840 0.009 0.000 0.833 83 L CB -0.194 41.950 42.059 0.142 0.000 1.102 83 L HN 0.331 nan 8.230 nan 0.000 0.490 84 P HA -0.042 nan 4.420 nan 0.000 0.265 84 P C -0.483 176.838 177.300 0.035 0.000 1.193 84 P CA -0.015 62.888 63.100 -0.329 0.000 0.765 84 P CB 0.568 31.691 31.700 -0.961 0.000 0.823 85 S N 2.171 117.954 115.700 0.138 0.000 2.546 85 S HA -0.020 4.472 4.470 0.037 0.000 0.290 85 S C 1.445 176.201 174.600 0.261 0.000 1.262 85 S CA -0.323 58.006 58.200 0.214 0.000 1.083 85 S CB -0.059 63.328 63.200 0.312 0.000 0.859 85 S HN 0.493 nan 8.310 nan 0.000 0.495 86 R N 4.635 125.237 120.500 0.170 0.000 2.236 86 R HA 0.022 4.384 4.340 0.037 0.000 0.208 86 R C 1.866 178.201 176.300 0.059 0.000 1.036 86 R CA 1.574 57.760 56.100 0.143 0.000 1.001 86 R CB -0.197 29.996 30.300 -0.178 0.000 0.896 86 R HN 0.745 nan 8.270 nan 0.000 0.464 87 K N -0.525 119.871 120.400 -0.008 0.000 2.228 87 K HA -0.025 4.317 4.320 0.037 0.000 0.202 87 K C 1.059 177.482 176.600 -0.294 0.000 1.051 87 K CA 0.883 57.080 56.287 -0.150 0.000 0.960 87 K CB -0.111 32.255 32.500 -0.224 0.000 0.743 87 K HN 0.157 nan 8.250 nan 0.000 0.458 88 F N 1.115 120.977 119.950 -0.147 0.000 2.387 88 F HA 0.096 4.646 4.527 0.037 0.000 0.294 88 F C 0.564 176.013 175.800 -0.585 0.000 1.093 88 F CA 0.493 58.259 58.000 -0.389 0.000 1.420 88 F CB 0.181 38.868 39.000 -0.522 0.000 1.086 88 F HN 0.089 nan 8.300 nan 0.000 0.531 89 H N -0.686 118.495 119.070 0.185 0.000 2.471 89 H HA 0.202 4.780 4.556 0.037 0.000 0.234 89 H C -1.839 173.585 175.328 0.161 0.000 1.388 89 H CA -1.700 54.430 56.048 0.136 0.000 1.198 89 H CB -0.127 29.625 29.762 -0.016 0.000 1.714 89 H HN -0.074 nan 8.280 nan 0.000 0.536 90 P HA -0.195 nan 4.420 nan 0.000 0.218 90 P C 1.036 178.457 177.300 0.202 0.000 1.148 90 P CA 1.199 64.427 63.100 0.213 0.000 0.822 90 P CB 0.532 32.314 31.700 0.136 0.000 0.784 91 Q N -1.781 118.080 119.800 0.102 0.000 2.369 91 Q HA -0.158 4.204 4.340 0.037 0.000 0.206 91 Q C 2.067 177.820 176.000 -0.412 0.000 0.963 91 Q CA 0.702 56.321 55.803 -0.307 0.000 0.894 91 Q CB -0.573 28.087 28.738 -0.129 0.000 0.965 91 Q HN 0.307 nan 8.270 nan 0.000 0.475 92 Y N 0.003 120.149 120.300 -0.257 0.000 2.181 92 Y HA -0.275 4.296 4.550 0.036 0.000 0.288 92 Y C 1.201 176.800 175.900 -0.502 0.000 1.146 92 Y CA 1.559 59.336 58.100 -0.539 0.000 1.164 92 Y CB -0.058 37.882 38.460 -0.867 0.000 0.982 92 Y HN 0.081 nan 8.280 nan 0.000 0.515 93 Y N -1.185 119.107 120.300 -0.015 0.000 2.578 93 Y HA -0.123 4.450 4.550 0.038 0.000 0.297 93 Y C 1.399 177.325 175.900 0.044 0.000 1.176 93 Y CA 0.998 59.116 58.100 0.030 0.000 1.315 93 Y CB -0.615 37.905 38.460 0.100 0.000 1.031 93 Y HN 0.456 nan 8.280 nan 0.000 0.524 94 Y N -2.714 117.654 120.300 0.114 0.000 2.498 94 Y HA 0.351 4.923 4.550 0.037 0.000 0.259 94 Y C 1.612 177.521 175.900 0.015 0.000 1.086 94 Y CA -0.427 57.713 58.100 0.067 0.000 1.287 94 Y CB -0.319 38.189 38.460 0.080 0.000 1.146 94 Y HN -0.244 nan 8.280 nan 0.000 0.523 95 K N 0.631 120.935 120.400 -0.159 0.000 2.186 95 K HA 0.125 4.467 4.320 0.037 0.000 0.202 95 K C -0.077 176.428 176.600 -0.158 0.000 1.052 95 K CA 0.533 56.767 56.287 -0.088 0.000 0.965 95 K CB 0.378 32.815 32.500 -0.105 0.000 0.746 95 K HN 0.175 nan 8.250 nan 0.000 0.457 96 I N 1.874 122.232 120.570 -0.354 0.000 2.362 96 I HA 0.084 4.276 4.170 0.037 0.000 0.289 96 I C 0.770 176.781 176.117 -0.178 0.000 0.994 96 I CA -0.091 60.983 61.300 -0.377 0.000 1.158 96 I CB 1.682 39.171 38.000 -0.852 0.000 1.315 96 I HN 0.050 nan 8.210 nan 0.000 0.451 97 Q N 3.778 123.539 119.800 -0.065 0.000 2.187 97 Q HA 0.034 4.396 4.340 0.037 0.000 0.199 97 Q C 0.193 176.203 176.000 0.018 0.000 0.957 97 Q CA 1.132 56.938 55.803 0.006 0.000 0.857 97 Q CB 0.309 29.072 28.738 0.041 0.000 0.929 97 Q HN 0.590 nan 8.270 nan 0.000 0.453 98 Q N 0.990 120.797 119.800 0.012 0.000 2.849 98 Q HA 0.303 4.665 4.340 0.037 0.000 0.289 98 Q C -2.389 173.648 176.000 0.061 0.000 1.012 98 Q CA -1.745 54.080 55.803 0.037 0.000 0.899 98 Q CB 1.371 30.128 28.738 0.031 0.000 1.235 98 Q HN 0.044 nan 8.270 nan 0.000 0.457 99 P HA -0.017 nan 4.420 nan 0.000 0.265 99 P C -0.605 176.789 177.300 0.155 0.000 1.187 99 P CA 0.220 63.411 63.100 0.151 0.000 0.766 99 P CB 0.451 32.283 31.700 0.220 0.000 0.820 100 M N 2.674 122.367 119.600 0.155 0.000 2.484 100 M HA 0.556 5.059 4.480 0.037 0.000 0.289 100 M C -1.022 175.357 176.300 0.132 0.000 1.206 100 M CA -0.298 55.088 55.300 0.142 0.000 0.892 100 M CB 1.948 34.633 32.600 0.141 0.000 1.712 100 M HN 0.419 nan 8.290 nan 0.000 0.462 101 S N 2.879 118.656 115.700 0.129 0.000 2.651 101 S HA 0.622 5.114 4.470 0.037 0.000 0.279 101 S C 0.708 175.390 174.600 0.137 0.000 1.148 101 S CA -0.900 57.376 58.200 0.126 0.000 0.837 101 S CB 0.706 63.964 63.200 0.096 0.000 1.138 101 S HN 0.747 nan 8.310 nan 0.000 0.478 102 I N 1.466 122.124 120.570 0.147 0.000 2.208 102 I HA -0.218 3.974 4.170 0.037 0.000 0.245 102 I C 2.415 178.618 176.117 0.144 0.000 1.097 102 I CA 1.575 62.971 61.300 0.160 0.000 1.363 102 I CB -0.661 37.458 38.000 0.197 0.000 1.051 102 I HN 0.725 nan 8.210 nan 0.000 0.413 103 N N 0.150 118.921 118.700 0.118 0.000 2.120 103 N HA -0.245 4.517 4.740 0.037 0.000 0.188 103 N C 1.833 177.408 175.510 0.108 0.000 1.024 103 N CA 0.999 54.108 53.050 0.099 0.000 0.852 103 N CB -0.036 38.495 38.487 0.074 0.000 1.003 103 N HN 0.266 nan 8.380 nan 0.000 0.424 104 E N 1.527 121.797 120.200 0.117 0.000 2.058 104 E HA -0.119 4.253 4.350 0.037 0.000 0.194 104 E C 1.757 178.458 176.600 0.169 0.000 0.997 104 E CA 1.088 57.563 56.400 0.127 0.000 0.801 104 E CB -0.166 29.610 29.700 0.127 0.000 0.746 104 E HN 0.331 nan 8.360 nan 0.000 0.450 105 I N 0.260 120.959 120.570 0.214 0.000 2.226 105 I HA -0.273 3.919 4.170 0.037 0.000 0.245 105 I C 2.240 178.551 176.117 0.324 0.000 1.100 105 I CA 1.297 62.795 61.300 0.330 0.000 1.374 105 I CB -0.242 37.944 38.000 0.311 0.000 1.057 105 I HN 0.063 nan 8.210 nan 0.000 0.413 106 K N 0.482 121.009 120.400 0.210 0.000 2.283 106 K HA -0.108 4.234 4.320 0.037 0.000 0.202 106 K C 1.970 178.645 176.600 0.124 0.000 1.048 106 K CA 1.554 57.933 56.287 0.154 0.000 0.948 106 K CB -0.087 32.477 32.500 0.106 0.000 0.742 106 K HN 0.380 nan 8.250 nan 0.000 0.458 107 S N -0.104 115.666 115.700 0.117 0.000 2.556 107 S HA 0.131 4.623 4.470 0.037 0.000 0.216 107 S C 0.571 175.202 174.600 0.051 0.000 0.970 107 S CA -0.474 57.772 58.200 0.075 0.000 0.912 107 S CB 0.231 63.469 63.200 0.063 0.000 0.790 107 S HN 0.059 nan 8.310 nan 0.000 0.504 108 R N 1.076 121.612 120.500 0.060 0.000 2.532 108 R HA 0.498 4.860 4.340 0.037 0.000 0.272 108 R C -1.129 175.067 176.300 -0.173 0.000 1.032 108 R CA -0.581 55.463 56.100 -0.094 0.000 1.089 108 R CB 0.542 30.706 30.300 -0.228 0.000 1.098 108 R HN 0.224 nan 8.270 nan 0.000 0.526 109 D N 0.091 120.345 120.400 -0.244 0.000 2.177 109 D HA 0.130 4.792 4.640 0.037 0.000 0.247 109 D C -0.835 175.309 176.300 -0.260 0.000 1.063 109 D CA -0.134 53.794 54.000 -0.119 0.000 0.867 109 D CB 0.651 41.467 40.800 0.027 0.000 1.168 109 D HN 0.408 nan 8.370 nan 0.000 0.445 110 Y N 0.954 121.362 120.300 0.179 0.000 2.675 110 Y HA 0.246 4.819 4.550 0.037 0.000 0.248 110 Y C 0.199 176.091 175.900 -0.013 0.000 1.161 110 Y CA -0.393 57.747 58.100 0.067 0.000 1.203 110 Y CB 0.590 39.094 38.460 0.074 0.000 1.262 110 Y HN 0.419 nan 8.280 nan 0.000 0.544 111 E N 1.705 122.044 120.200 0.231 0.000 2.232 111 E HA 0.181 4.553 4.350 0.037 0.000 0.296 111 E C -1.165 175.562 176.600 0.211 0.000 1.372 111 E CA -0.255 56.264 56.400 0.198 0.000 1.527 111 E CB -0.125 29.696 29.700 0.202 0.000 1.424 111 E HN 0.429 nan 8.360 nan 0.000 0.485 112 Y N -3.359 117.015 120.300 0.123 0.000 2.689 112 Y HA 0.294 4.866 4.550 0.037 0.000 0.333 112 Y C 0.998 176.918 175.900 0.033 0.000 1.190 112 Y CA -1.201 56.935 58.100 0.061 0.000 1.063 112 Y CB 0.639 39.132 38.460 0.054 0.000 1.294 112 Y HN -0.108 nan 8.280 nan 0.000 0.466 113 E N 0.230 120.514 120.200 0.140 0.000 2.097 113 E HA -0.230 4.142 4.350 0.037 0.000 0.196 113 E C 0.204 176.767 176.600 -0.063 0.000 1.000 113 E CA 2.128 58.529 56.400 0.002 0.000 0.804 113 E CB -0.082 29.643 29.700 0.042 0.000 0.740 113 E HN 0.812 nan 8.360 nan 0.000 0.454 114 D N -0.731 119.707 120.400 0.063 0.000 2.342 114 D HA 0.053 4.715 4.640 0.037 0.000 0.221 114 D C 1.349 177.584 176.300 -0.109 0.000 1.101 114 D CA 0.420 54.448 54.000 0.046 0.000 0.837 114 D CB 0.452 41.399 40.800 0.245 0.000 0.938 114 D HN 0.294 nan 8.370 nan 0.000 0.508 115 G N 2.627 111.081 108.800 -0.576 0.000 2.514 115 G HA2 -0.231 3.751 3.960 0.037 0.000 0.217 115 G HA3 -0.231 3.751 3.960 0.037 0.000 0.217 115 G C -0.682 174.247 174.900 0.049 0.000 1.198 115 G CA 0.550 45.339 45.100 -0.518 0.000 0.780 115 G HN 0.264 nan 8.290 nan 0.000 0.565 116 P HA -0.137 nan 4.420 nan 0.000 0.215 116 P C 2.338 179.634 177.300 -0.008 0.000 1.157 116 P CA 2.082 65.016 63.100 -0.277 0.000 0.874 116 P CB -0.194 30.754 31.700 -1.253 0.000 0.790 117 S N -1.086 114.549 115.700 -0.109 0.000 2.359 117 S HA -0.193 4.299 4.470 0.037 0.000 0.224 117 S C 1.938 176.650 174.600 0.187 0.000 1.035 117 S CA 1.684 59.894 58.200 0.016 0.000 1.018 117 S CB -1.173 62.062 63.200 0.059 0.000 0.876 117 S HN 0.025 nan 8.310 nan 0.000 0.448 118 N N 0.624 119.490 118.700 0.275 0.000 2.166 118 N HA -0.072 4.690 4.740 0.037 0.000 0.186 118 N C 1.384 177.147 175.510 0.421 0.000 1.019 118 N CA 1.280 54.594 53.050 0.440 0.000 0.856 118 N CB -0.755 38.085 38.487 0.589 0.000 0.993 118 N HN 0.586 nan 8.380 nan 0.000 0.426 119 F N 1.544 121.544 119.950 0.084 0.000 2.102 119 F HA -0.051 4.498 4.527 0.038 0.000 0.298 119 F C 1.969 177.753 175.800 -0.027 0.000 1.105 119 F CA 1.108 58.918 58.000 -0.316 0.000 1.239 119 F CB -0.433 38.223 39.000 -0.573 0.000 0.991 119 F HN -0.068 nan 8.300 nan 0.000 0.474 120 L N -0.108 121.042 121.223 -0.121 0.000 2.046 120 L HA -0.230 4.132 4.340 0.037 0.000 0.208 120 L C 2.518 179.364 176.870 -0.039 0.000 1.077 120 L CA 1.194 55.930 54.840 -0.173 0.000 0.747 120 L CB -0.788 41.211 42.059 -0.100 0.000 0.896 120 L HN 0.246 nan 8.230 nan 0.000 0.432 121 L N -0.658 120.600 121.223 0.059 0.000 2.056 121 L HA -0.200 4.162 4.340 0.037 0.000 0.207 121 L C 2.245 179.101 176.870 -0.022 0.000 1.078 121 L CA 0.961 55.745 54.840 -0.094 0.000 0.749 121 L CB -0.645 41.156 42.059 -0.430 0.000 0.901 121 L HN 0.256 nan 8.230 nan 0.000 0.433 122 D N -0.123 120.375 120.400 0.163 0.000 2.123 122 D HA -0.161 4.501 4.640 0.037 0.000 0.196 122 D C 2.348 178.657 176.300 0.015 0.000 0.992 122 D CA 1.116 55.249 54.000 0.223 0.000 0.833 122 D CB -0.319 40.666 40.800 0.308 0.000 0.954 122 D HN 0.064 nan 8.370 nan 0.000 0.455 123 V N 1.178 120.968 119.914 -0.208 0.000 2.287 123 V HA -0.236 3.906 4.120 0.037 0.000 0.248 123 V C 2.197 178.202 176.094 -0.148 0.000 1.053 123 V CA 1.744 63.892 62.300 -0.252 0.000 1.027 123 V CB -0.447 31.089 31.823 -0.480 0.000 0.646 123 V HN 0.237 nan 8.190 nan 0.000 0.447 124 E N -0.471 119.661 120.200 -0.113 0.000 2.338 124 E HA -0.179 4.193 4.350 0.037 0.000 0.197 124 E C 2.051 178.617 176.600 -0.056 0.000 1.007 124 E CA 0.503 56.852 56.400 -0.084 0.000 0.849 124 E CB -0.128 29.539 29.700 -0.055 0.000 0.774 124 E HN 0.309 nan 8.360 nan 0.000 0.506 125 L N 0.740 121.960 121.223 -0.006 0.000 2.127 125 L HA -0.198 4.164 4.340 0.037 0.000 0.211 125 L C 2.005 178.889 176.870 0.024 0.000 1.089 125 L CA 1.466 56.336 54.840 0.051 0.000 0.757 125 L CB -0.498 41.646 42.059 0.142 0.000 0.899 125 L HN 0.205 nan 8.230 nan 0.000 0.434 126 L N -1.920 119.289 121.223 -0.024 0.000 2.131 126 L HA -0.229 4.133 4.340 0.037 0.000 0.210 126 L C 2.386 179.197 176.870 -0.097 0.000 1.092 126 L CA 1.727 56.537 54.840 -0.050 0.000 0.759 126 L CB -0.650 41.307 42.059 -0.170 0.000 0.903 126 L HN 0.303 nan 8.230 nan 0.000 0.435 127 T N -1.061 113.417 114.554 -0.126 0.000 3.021 127 T HA -0.032 4.340 4.350 0.037 0.000 0.245 127 T C 1.862 176.548 174.700 -0.024 0.000 1.028 127 T CA 0.482 62.517 62.100 -0.108 0.000 1.139 127 T CB 0.216 68.987 68.868 -0.162 0.000 0.884 127 T HN 0.170 nan 8.240 nan 0.000 0.457 128 K N 1.340 121.727 120.400 -0.021 0.000 2.015 128 K HA -0.143 4.199 4.320 0.037 0.000 0.216 128 K C 2.171 178.784 176.600 0.022 0.000 1.052 128 K CA 1.908 58.192 56.287 -0.005 0.000 0.937 128 K CB -0.247 32.241 32.500 -0.020 0.000 0.719 128 K HN 0.238 nan 8.250 nan 0.000 0.446 129 N N 0.908 119.633 118.700 0.042 0.000 2.104 129 N HA -0.190 4.572 4.740 0.037 0.000 0.190 129 N C 1.958 177.542 175.510 0.124 0.000 1.024 129 N CA 1.086 54.171 53.050 0.058 0.000 0.853 129 N CB -0.910 37.632 38.487 0.092 0.000 1.008 129 N HN 0.253 nan 8.380 nan 0.000 0.424 130 C N 1.359 120.749 119.300 0.150 0.000 2.429 130 C HA -0.064 4.419 4.460 0.037 0.000 0.277 130 C C 2.518 177.603 174.990 0.160 0.000 1.262 130 C CA 0.793 59.927 59.018 0.194 0.000 1.733 130 C CB -0.962 26.896 27.740 0.198 0.000 2.010 130 C HN 0.476 nan 8.230 nan 0.000 0.483 131 Q N -0.146 119.720 119.800 0.110 0.000 2.297 131 Q HA -0.002 4.360 4.340 0.037 0.000 0.204 131 Q C 2.281 178.346 176.000 0.107 0.000 0.962 131 Q CA 1.315 57.193 55.803 0.125 0.000 0.879 131 Q CB -0.159 28.662 28.738 0.137 0.000 0.947 131 Q HN 0.789 nan 8.270 nan 0.000 0.462 132 A N -0.275 122.594 122.820 0.082 0.000 1.930 132 A HA -0.141 4.201 4.320 0.037 0.000 0.215 132 A C 1.697 179.329 177.584 0.080 0.000 1.176 132 A CA 0.753 52.821 52.037 0.051 0.000 0.632 132 A CB -0.373 18.631 19.000 0.008 0.000 0.819 132 A HN 0.444 nan 8.150 nan 0.000 0.445 133 Y N 0.691 120.990 120.300 -0.001 0.000 2.347 133 Y HA 0.151 4.723 4.550 0.036 0.000 0.294 133 Y C 0.554 176.484 175.900 0.050 0.000 1.117 133 Y CA 0.505 58.609 58.100 0.006 0.000 1.184 133 Y CB 0.209 38.711 38.460 0.069 0.000 1.047 133 Y HN 0.215 nan 8.280 nan 0.000 0.546 134 N N 1.260 120.035 118.700 0.125 0.000 2.459 134 N HA 0.087 4.849 4.740 0.037 0.000 0.288 134 N C -1.000 174.557 175.510 0.078 0.000 1.186 134 N CA -0.507 52.598 53.050 0.093 0.000 0.917 134 N CB 0.870 39.466 38.487 0.181 0.000 1.219 134 N HN 0.160 nan 8.380 nan 0.000 0.525 135 E N 0.870 121.122 120.200 0.087 0.000 2.465 135 E HA -0.122 4.250 4.350 0.037 0.000 0.260 135 E C 0.485 177.157 176.600 0.120 0.000 0.980 135 E CA 0.148 56.604 56.400 0.093 0.000 0.927 135 E CB 0.683 30.426 29.700 0.072 0.000 0.934 135 E HN 0.591 nan 8.360 nan 0.000 0.459 136 Y N 2.947 123.253 120.300 0.009 0.000 2.114 136 Y HA -0.270 4.302 4.550 0.038 0.000 0.282 136 Y C 1.249 177.150 175.900 0.002 0.000 1.165 136 Y CA 2.187 60.287 58.100 -0.000 0.000 1.148 136 Y CB 0.136 38.582 38.460 -0.023 0.000 0.972 136 Y HN 0.450 nan 8.280 nan 0.000 0.504 137 D N 1.022 121.466 120.400 0.073 0.000 2.619 137 D HA 0.185 4.847 4.640 0.037 0.000 0.224 137 D C -1.052 175.294 176.300 0.076 0.000 1.133 137 D CA 0.146 54.160 54.000 0.023 0.000 1.017 137 D CB -0.441 40.425 40.800 0.111 0.000 1.077 137 D HN 0.264 nan 8.370 nan 0.000 0.503 138 S N 0.887 116.575 115.700 -0.021 0.000 2.579 138 S HA 0.270 4.762 4.470 0.037 0.000 0.272 138 S C 0.587 175.151 174.600 -0.061 0.000 1.141 138 S CA -0.927 57.308 58.200 0.058 0.000 0.843 138 S CB 1.377 64.647 63.200 0.116 0.000 1.122 138 S HN 0.100 nan 8.310 nan 0.000 0.468 139 L N 1.922 123.150 121.223 0.009 0.000 2.017 139 L HA 0.134 4.496 4.340 0.037 0.000 0.208 139 L C 2.121 179.013 176.870 0.036 0.000 1.073 139 L CA 1.686 56.502 54.840 -0.040 0.000 0.745 139 L CB -0.736 41.374 42.059 0.084 0.000 0.894 139 L HN 0.923 nan 8.230 nan 0.000 0.432 140 I N -1.543 119.091 120.570 0.106 0.000 2.194 140 I HA -0.333 3.859 4.170 0.037 0.000 0.246 140 I C 2.184 178.388 176.117 0.145 0.000 1.093 140 I CA 1.510 62.890 61.300 0.133 0.000 1.355 140 I CB 0.023 38.076 38.000 0.088 0.000 1.046 140 I HN 0.121 nan 8.210 nan 0.000 0.413 141 V N 1.132 121.072 119.914 0.044 0.000 2.358 141 V HA -0.238 3.904 4.120 0.037 0.000 0.246 141 V C 2.430 178.444 176.094 -0.133 0.000 1.047 141 V CA 1.581 63.857 62.300 -0.040 0.000 1.035 141 V CB -0.708 31.046 31.823 -0.114 0.000 0.658 141 V HN 0.367 nan 8.190 nan 0.000 0.452 142 K N 0.088 120.384 120.400 -0.174 0.000 2.155 142 K HA -0.031 4.312 4.320 0.037 0.000 0.203 142 K C 1.863 178.386 176.600 -0.129 0.000 1.052 142 K CA 0.727 56.895 56.287 -0.198 0.000 0.948 142 K CB -0.719 31.625 32.500 -0.260 0.000 0.728 142 K HN 0.396 nan 8.250 nan 0.000 0.448 143 N N 1.289 119.966 118.700 -0.039 0.000 2.104 143 N HA -0.144 4.618 4.740 0.037 0.000 0.190 143 N C 1.825 177.171 175.510 -0.273 0.000 1.024 143 N CA 1.794 54.838 53.050 -0.009 0.000 0.853 143 N CB -0.435 38.157 38.487 0.175 0.000 1.008 143 N HN 0.308 nan 8.380 nan 0.000 0.424 144 S N 0.584 116.072 115.700 -0.353 0.000 2.368 144 S HA -0.122 4.371 4.470 0.037 0.000 0.225 144 S C 2.027 176.330 174.600 -0.496 0.000 1.030 144 S CA 1.048 58.795 58.200 -0.754 0.000 0.999 144 S CB -0.382 62.561 63.200 -0.428 0.000 0.844 144 S HN 0.232 nan 8.310 nan 0.000 0.459 145 M N 1.064 120.483 119.600 -0.301 0.000 2.149 145 M HA -0.143 4.359 4.480 0.037 0.000 0.261 145 M C 2.729 178.865 176.300 -0.273 0.000 1.064 145 M CA 1.800 56.959 55.300 -0.235 0.000 1.102 145 M CB -0.547 31.962 32.600 -0.153 0.000 1.369 145 M HN 0.451 nan 8.290 nan 0.000 0.408 146 Q N -0.402 119.231 119.800 -0.277 0.000 2.123 146 Q HA -0.104 4.259 4.340 0.037 0.000 0.199 146 Q C 2.240 178.012 176.000 -0.380 0.000 0.966 146 Q CA 1.197 56.836 55.803 -0.273 0.000 0.845 146 Q CB -0.157 28.486 28.738 -0.158 0.000 0.907 146 Q HN 0.344 nan 8.270 nan 0.000 0.439 147 V N 0.427 120.006 119.914 -0.558 0.000 2.231 147 V HA -0.304 3.838 4.120 0.037 0.000 0.250 147 V C 2.243 178.042 176.094 -0.493 0.000 1.058 147 V CA 1.832 63.634 62.300 -0.830 0.000 1.022 147 V CB -0.594 30.498 31.823 -1.217 0.000 0.640 147 V HN 0.209 nan 8.190 nan 0.000 0.445 148 V N -0.421 119.234 119.914 -0.432 0.000 2.287 148 V HA -0.378 3.764 4.120 0.037 0.000 0.248 148 V C 2.333 178.258 176.094 -0.282 0.000 1.053 148 V CA 2.672 64.794 62.300 -0.297 0.000 1.027 148 V CB -0.625 31.044 31.823 -0.256 0.000 0.646 148 V HN 0.619 nan 8.190 nan 0.000 0.447 149 M N -0.453 118.932 119.600 -0.357 0.000 2.065 149 M HA -0.215 4.287 4.480 0.037 0.000 0.259 149 M C 2.136 177.981 176.300 -0.758 0.000 1.069 149 M CA 2.164 57.126 55.300 -0.563 0.000 1.110 149 M CB -0.250 32.022 32.600 -0.548 0.000 1.328 149 M HN 0.270 nan 8.290 nan 0.000 0.405 150 L N 0.128 121.075 121.223 -0.460 0.000 2.141 150 L HA -0.176 4.186 4.340 0.037 0.000 0.209 150 L C 2.375 179.245 176.870 -0.000 0.000 1.094 150 L CA 0.930 55.639 54.840 -0.219 0.000 0.763 150 L CB -0.553 41.427 42.059 -0.131 0.000 0.908 150 L HN 0.395 nan 8.230 nan 0.000 0.437 151 I N -0.370 120.208 120.570 0.015 0.000 2.202 151 I HA -0.252 3.940 4.170 0.037 0.000 0.242 151 I C 2.390 178.575 176.117 0.114 0.000 1.091 151 I CA 1.338 62.703 61.300 0.109 0.000 1.368 151 I CB -0.219 37.830 38.000 0.082 0.000 1.058 151 I HN 0.262 nan 8.210 nan 0.000 0.410 152 E N 0.266 120.468 120.200 0.003 0.000 2.204 152 E HA -0.173 4.199 4.350 0.037 0.000 0.194 152 E C 2.122 178.832 176.600 0.185 0.000 0.989 152 E CA 0.933 57.365 56.400 0.054 0.000 0.824 152 E CB -0.017 29.672 29.700 -0.019 0.000 0.756 152 E HN 0.344 nan 8.360 nan 0.000 0.477 153 F N 1.723 121.714 119.950 0.068 0.000 2.134 153 F HA -0.156 4.392 4.527 0.034 0.000 0.299 153 F C 2.365 178.220 175.800 0.091 0.000 1.097 153 F CA 0.956 59.001 58.000 0.075 0.000 1.264 153 F CB -0.614 38.427 39.000 0.069 0.000 1.001 153 F HN -0.041 nan 8.300 nan 0.000 0.479 154 E N 0.206 120.595 120.200 0.315 0.000 2.072 154 E HA -0.123 4.249 4.350 0.037 0.000 0.191 154 E C 2.596 179.377 176.600 0.301 0.000 0.985 154 E CA 0.978 57.539 56.400 0.269 0.000 0.801 154 E CB -0.812 29.021 29.700 0.222 0.000 0.750 154 E HN 0.199 nan 8.360 nan 0.000 0.452 155 V N 1.469 121.555 119.914 0.287 0.000 2.343 155 V HA -0.241 3.901 4.120 0.037 0.000 0.247 155 V C 2.503 178.495 176.094 -0.170 0.000 1.051 155 V CA 1.392 63.770 62.300 0.130 0.000 1.036 155 V CB -0.554 31.341 31.823 0.120 0.000 0.654 155 V HN 0.157 nan 8.190 nan 0.000 0.451 156 L N 0.019 121.193 121.223 -0.083 0.000 2.042 156 L HA -0.182 4.180 4.340 0.037 0.000 0.210 156 L C 2.421 179.123 176.870 -0.279 0.000 1.076 156 L CA 1.970 56.713 54.840 -0.163 0.000 0.749 156 L CB -0.632 41.463 42.059 0.059 0.000 0.893 156 L HN 0.250 nan 8.230 nan 0.000 0.432 157 K N -0.975 119.353 120.400 -0.121 0.000 2.025 157 K HA -0.099 4.243 4.320 0.037 0.000 0.207 157 K C 2.098 178.585 176.600 -0.189 0.000 1.049 157 K CA 1.326 57.521 56.287 -0.153 0.000 0.933 157 K CB -0.424 32.102 32.500 0.045 0.000 0.714 157 K HN 0.429 nan 8.250 nan 0.000 0.438 158 A N 2.033 124.788 122.820 -0.108 0.000 1.902 158 A HA -0.225 4.117 4.320 0.037 0.000 0.217 158 A C 2.079 179.476 177.584 -0.312 0.000 1.181 158 A CA 1.738 53.669 52.037 -0.176 0.000 0.623 158 A CB -0.440 18.401 19.000 -0.265 0.000 0.818 158 A HN 0.258 nan 8.150 nan 0.000 0.443 159 K N -0.419 119.720 120.400 -0.436 0.000 2.103 159 K HA -0.155 4.187 4.320 0.037 0.000 0.207 159 K C 0.577 176.951 176.600 -0.375 0.000 1.048 159 K CA 1.642 57.638 56.287 -0.485 0.000 0.930 159 K CB -0.155 31.875 32.500 -0.783 0.000 0.716 159 K HN 0.434 nan 8.250 nan 0.000 0.444 160 N N 1.174 119.598 118.700 -0.460 0.000 2.279 160 N HA -0.012 4.750 4.740 0.037 0.000 0.226 160 N C 1.056 176.357 175.510 -0.349 0.000 1.126 160 N CA -0.014 52.740 53.050 -0.494 0.000 0.846 160 N CB 0.453 38.383 38.487 -0.928 0.000 1.050 160 N HN 0.139 nan 8.380 nan 0.000 0.502 161 L N 1.106 122.190 121.223 -0.232 0.000 2.151 161 L HA -0.192 4.170 4.340 0.037 0.000 0.215 161 L C 1.815 178.679 176.870 -0.010 0.000 1.084 161 L CA 1.761 56.539 54.840 -0.103 0.000 0.764 161 L CB 0.032 42.035 42.059 -0.093 0.000 0.891 161 L HN -0.002 nan 8.230 nan 0.000 0.435 162 K N -0.946 119.416 120.400 -0.063 0.000 2.400 162 K HA 0.021 4.363 4.320 0.037 0.000 0.194 162 K C 1.248 177.846 176.600 -0.004 0.000 1.033 162 K CA 0.691 56.996 56.287 0.030 0.000 1.021 162 K CB 0.222 32.701 32.500 -0.035 0.000 0.808 162 K HN 0.462 nan 8.250 nan 0.000 0.505 163 R N -1.072 119.250 120.500 -0.296 0.000 2.565 163 R HA 0.161 4.523 4.340 0.037 0.000 0.347 163 R C 0.205 176.062 176.300 -0.740 0.000 1.010 163 R CA -0.259 55.382 56.100 -0.765 0.000 1.126 163 R CB -0.093 29.837 30.300 -0.615 0.000 1.331 163 R HN -0.151 nan 8.270 nan 0.000 0.552 164 N N 1.585 120.064 118.700 -0.368 0.000 3.298 164 N HA 0.047 4.809 4.740 0.037 0.000 0.292 164 N C -1.194 174.230 175.510 -0.144 0.000 1.271 164 N CA -0.399 52.629 53.050 -0.037 0.000 1.184 164 N CB -0.200 38.332 38.487 0.076 0.000 1.452 164 N HN 0.130 nan 8.380 nan 0.000 0.534 165 Y N 0.481 120.757 120.300 -0.040 0.000 2.480 165 Y HA 0.118 4.690 4.550 0.037 0.000 0.338 165 Y C 0.850 176.707 175.900 -0.071 0.000 1.220 165 Y CA -0.719 57.222 58.100 -0.266 0.000 1.430 165 Y CB 0.313 38.627 38.460 -0.244 0.000 1.311 165 Y HN 0.147 nan 8.280 nan 0.000 0.575 166 L N 3.052 124.323 121.223 0.080 0.000 2.543 166 L HA -0.081 4.281 4.340 0.037 0.000 0.285 166 L C 0.029 176.952 176.870 0.089 0.000 1.236 166 L CA 0.507 55.401 54.840 0.089 0.000 0.871 166 L CB -0.183 41.919 42.059 0.071 0.000 1.121 166 L HN 0.454 nan 8.230 nan 0.000 0.501 167 I N 4.940 125.562 120.570 0.087 0.000 2.329 167 I HA 0.084 4.276 4.170 0.037 0.000 0.295 167 I C 0.269 176.412 176.117 0.043 0.000 1.109 167 I CA -0.474 60.865 61.300 0.066 0.000 1.297 167 I CB -0.258 37.785 38.000 0.072 0.000 1.433 167 I HN 0.704 nan 8.210 nan 0.000 0.509 168 N N 3.601 122.316 118.700 0.025 0.000 2.566 168 N HA 0.152 4.915 4.740 0.037 0.000 0.299 168 N C 0.994 176.505 175.510 0.002 0.000 1.277 168 N CA -0.667 52.390 53.050 0.010 0.000 0.965 168 N CB 0.304 38.789 38.487 -0.002 0.000 1.142 168 N HN 0.302 nan 8.380 nan 0.000 0.596 169 S N -0.756 114.941 115.700 -0.005 0.000 2.359 169 S HA -0.216 4.276 4.470 0.037 0.000 0.224 169 S C 1.353 175.944 174.600 -0.013 0.000 1.035 169 S CA 1.649 59.844 58.200 -0.009 0.000 1.018 169 S CB -0.677 62.517 63.200 -0.010 0.000 0.876 169 S HN 0.674 nan 8.310 nan 0.000 0.448 170 E N 0.613 120.801 120.200 -0.020 0.000 2.152 170 E HA -0.052 4.320 4.350 0.037 0.000 0.192 170 E C 2.209 178.804 176.600 -0.007 0.000 0.983 170 E CA 1.147 57.532 56.400 -0.024 0.000 0.818 170 E CB -0.772 28.904 29.700 -0.040 0.000 0.758 170 E HN 0.525 nan 8.360 nan 0.000 0.467 171 V N 2.126 122.041 119.914 0.001 0.000 2.323 171 V HA -0.234 3.908 4.120 0.037 0.000 0.244 171 V C 2.703 178.807 176.094 0.017 0.000 1.041 171 V CA 2.011 64.339 62.300 0.047 0.000 1.025 171 V CB -0.705 31.154 31.823 0.060 0.000 0.656 171 V HN 0.250 nan 8.190 nan 0.000 0.451 172 K N 0.602 120.994 120.400 -0.014 0.000 2.052 172 K HA -0.299 4.044 4.320 0.037 0.000 0.215 172 K C 2.153 178.722 176.600 -0.052 0.000 1.053 172 K CA 2.144 58.404 56.287 -0.046 0.000 0.934 172 K CB -0.440 32.048 32.500 -0.020 0.000 0.717 172 K HN 0.424 nan 8.250 nan 0.000 0.450 173 A N 1.271 124.077 122.820 -0.024 0.000 1.933 173 A HA -0.161 4.181 4.320 0.037 0.000 0.218 173 A C 1.937 179.517 177.584 -0.007 0.000 1.175 173 A CA 1.595 53.620 52.037 -0.019 0.000 0.628 173 A CB -0.343 18.645 19.000 -0.020 0.000 0.814 173 A HN 0.250 nan 8.150 nan 0.000 0.444 174 K N -0.209 120.210 120.400 0.032 0.000 2.097 174 K HA 0.016 4.358 4.320 0.037 0.000 0.205 174 K C 1.898 178.574 176.600 0.127 0.000 1.050 174 K CA 1.002 57.370 56.287 0.135 0.000 0.938 174 K CB -0.593 32.107 32.500 0.333 0.000 0.718 174 K HN 0.548 nan 8.250 nan 0.000 0.442 175 L N 0.641 121.804 121.223 -0.099 0.000 2.056 175 L HA -0.120 4.242 4.340 0.037 0.000 0.207 175 L C 2.452 179.138 176.870 -0.307 0.000 1.078 175 L CA 0.742 55.303 54.840 -0.466 0.000 0.749 175 L CB -0.455 41.051 42.059 -0.921 0.000 0.901 175 L HN 0.061 nan 8.230 nan 0.000 0.433 176 L N -0.882 120.241 121.223 -0.167 0.000 2.046 176 L HA -0.274 4.088 4.340 0.037 0.000 0.208 176 L C 2.651 179.500 176.870 -0.035 0.000 1.077 176 L CA 1.381 56.180 54.840 -0.068 0.000 0.747 176 L CB -0.660 41.379 42.059 -0.034 0.000 0.896 176 L HN 0.332 nan 8.230 nan 0.000 0.432 177 H N -0.886 118.098 119.070 -0.144 0.000 2.290 177 H HA -0.247 4.332 4.556 0.038 0.000 0.298 177 H C 2.132 177.309 175.328 -0.253 0.000 1.087 177 H CA 2.195 58.105 56.048 -0.230 0.000 1.291 177 H CB -0.205 29.337 29.762 -0.365 0.000 1.369 177 H HN 0.207 nan 8.280 nan 0.000 0.492 178 Y N -0.402 119.907 120.300 0.015 0.000 2.224 178 Y HA -0.139 4.432 4.550 0.035 0.000 0.289 178 Y C 2.490 178.416 175.900 0.043 0.000 1.146 178 Y CA 1.078 59.174 58.100 -0.007 0.000 1.182 178 Y CB -0.650 37.798 38.460 -0.020 0.000 0.983 178 Y HN 0.305 nan 8.280 nan 0.000 0.524 179 L N 0.715 122.062 121.223 0.206 0.000 1.989 179 L HA -0.243 4.119 4.340 0.037 0.000 0.211 179 L C 2.004 178.944 176.870 0.118 0.000 1.071 179 L CA 2.208 57.192 54.840 0.239 0.000 0.749 179 L CB -1.237 40.981 42.059 0.265 0.000 0.890 179 L HN 0.192 nan 8.230 nan 0.000 0.431 180 N N -0.254 118.456 118.700 0.017 0.000 2.104 180 N HA -0.282 4.480 4.740 0.037 0.000 0.190 180 N C 1.973 177.467 175.510 -0.026 0.000 1.024 180 N CA 1.823 54.859 53.050 -0.023 0.000 0.853 180 N CB -0.219 38.223 38.487 -0.076 0.000 1.008 180 N HN 0.428 nan 8.380 nan 0.000 0.424 181 K N -0.122 120.224 120.400 -0.091 0.000 2.063 181 K HA -0.153 4.189 4.320 0.037 0.000 0.208 181 K C 2.037 178.766 176.600 0.215 0.000 1.048 181 K CA 1.217 57.515 56.287 0.017 0.000 0.928 181 K CB -0.295 32.202 32.500 -0.005 0.000 0.713 181 K HN 0.258 nan 8.250 nan 0.000 0.442 182 L N 0.474 121.851 121.223 0.257 0.000 2.017 182 L HA -0.188 4.174 4.340 0.037 0.000 0.208 182 L C 2.047 179.043 176.870 0.210 0.000 1.073 182 L CA 1.274 56.313 54.840 0.332 0.000 0.745 182 L CB -0.266 41.986 42.059 0.323 0.000 0.894 182 L HN -0.016 nan 8.230 nan 0.000 0.432 183 V N -0.055 119.947 119.914 0.147 0.000 2.332 183 V HA -0.312 3.830 4.120 0.037 0.000 0.248 183 V C 1.846 177.990 176.094 0.083 0.000 1.055 183 V CA 2.121 64.485 62.300 0.108 0.000 1.038 183 V CB -0.709 31.163 31.823 0.081 0.000 0.651 183 V HN 0.516 nan 8.190 nan 0.000 0.450 184 D N -0.078 120.364 120.400 0.070 0.000 2.355 184 D HA 0.156 4.818 4.640 0.037 0.000 0.218 184 D C 0.873 177.189 176.300 0.027 0.000 1.004 184 D CA 0.675 54.700 54.000 0.043 0.000 0.880 184 D CB -0.142 40.674 40.800 0.027 0.000 0.911 184 D HN 0.474 nan 8.370 nan 0.000 0.528 185 A N 0.725 123.563 122.820 0.030 0.000 2.440 185 A HA 0.439 4.781 4.320 0.037 0.000 0.251 185 A C 0.868 178.396 177.584 -0.095 0.000 1.089 185 A CA -0.129 51.865 52.037 -0.072 0.000 0.779 185 A CB 0.188 19.073 19.000 -0.192 0.000 1.022 185 A HN 0.170 nan 8.150 nan 0.000 0.492 186 T N -0.989 113.491 114.554 -0.124 0.000 2.940 186 T HA 0.435 4.807 4.350 0.037 0.000 0.288 186 T C 0.901 175.522 174.700 -0.132 0.000 1.045 186 T CA 0.026 62.070 62.100 -0.093 0.000 1.018 186 T CB 1.288 70.120 68.868 -0.060 0.000 1.151 186 T HN 0.702 nan 8.240 nan 0.000 0.529 187 E N 0.539 120.686 120.200 -0.089 0.000 2.086 187 E HA -0.272 4.100 4.350 0.037 0.000 0.200 187 E C 1.979 178.520 176.600 -0.099 0.000 1.012 187 E CA 1.689 58.036 56.400 -0.087 0.000 0.812 187 E CB -0.099 29.572 29.700 -0.049 0.000 0.743 187 E HN 0.712 nan 8.360 nan 0.000 0.453 188 K N 0.461 120.814 120.400 -0.079 0.000 2.009 188 K HA -0.214 4.128 4.320 0.037 0.000 0.210 188 K C 2.161 178.703 176.600 -0.097 0.000 1.049 188 K CA 1.894 58.138 56.287 -0.071 0.000 0.929 188 K CB 0.013 32.484 32.500 -0.047 0.000 0.714 188 K HN -0.009 nan 8.250 nan 0.000 0.440 189 K N 0.348 120.676 120.400 -0.121 0.000 2.057 189 K HA -0.092 4.250 4.320 0.037 0.000 0.207 189 K C 2.153 178.602 176.600 -0.251 0.000 1.049 189 K CA 1.572 57.775 56.287 -0.141 0.000 0.931 189 K CB -0.128 32.295 32.500 -0.129 0.000 0.714 189 K HN 0.188 nan 8.250 nan 0.000 0.440 190 I N 1.560 121.893 120.570 -0.396 0.000 2.179 190 I HA -0.304 3.888 4.170 0.037 0.000 0.242 190 I C 2.014 177.979 176.117 -0.255 0.000 1.088 190 I CA 1.158 62.137 61.300 -0.535 0.000 1.357 190 I CB -0.344 37.342 38.000 -0.523 0.000 1.051 190 I HN 0.246 nan 8.210 nan 0.000 0.409 191 N N 0.392 118.989 118.700 -0.171 0.000 2.244 191 N HA -0.235 4.527 4.740 0.037 0.000 0.183 191 N C 1.891 177.345 175.510 -0.092 0.000 1.016 191 N CA 1.132 54.117 53.050 -0.107 0.000 0.866 191 N CB -0.108 38.334 38.487 -0.075 0.000 0.980 191 N HN 0.360 nan 8.380 nan 0.000 0.430 192 Q N 1.351 121.096 119.800 -0.091 0.000 2.119 192 Q HA 0.019 4.381 4.340 0.037 0.000 0.201 192 Q C 1.834 177.786 176.000 -0.080 0.000 0.972 192 Q CA 1.667 57.433 55.803 -0.062 0.000 0.847 192 Q CB -0.286 28.428 28.738 -0.040 0.000 0.903 192 Q HN 0.300 nan 8.270 nan 0.000 0.433 193 A N -0.016 122.725 122.820 -0.132 0.000 1.898 193 A HA -0.054 4.288 4.320 0.037 0.000 0.216 193 A C 2.036 179.377 177.584 -0.405 0.000 1.181 193 A CA 1.328 53.202 52.037 -0.272 0.000 0.620 193 A CB -0.561 18.274 19.000 -0.275 0.000 0.819 193 A HN 0.439 nan 8.150 nan 0.000 0.442 194 L N -1.443 119.617 121.223 -0.271 0.000 2.209 194 L HA 0.083 4.445 4.340 0.037 0.000 0.207 194 L C 1.813 178.640 176.870 -0.070 0.000 1.094 194 L CA 0.661 55.399 54.840 -0.169 0.000 0.790 194 L CB -0.170 41.837 42.059 -0.086 0.000 0.932 194 L HN 0.312 nan 8.230 nan 0.000 0.447 195 L N -1.578 119.609 121.223 -0.060 0.000 2.731 195 L HA 0.328 4.690 4.340 0.037 0.000 0.240 195 L C 1.534 178.396 176.870 -0.015 0.000 1.120 195 L CA 0.234 55.058 54.840 -0.026 0.000 0.913 195 L CB 0.180 42.225 42.059 -0.023 0.000 1.213 195 L HN 0.295 nan 8.230 nan 0.000 0.515 196 G N 1.429 110.217 108.800 -0.020 0.000 2.651 196 G HA2 -0.475 3.507 3.960 0.037 0.000 0.315 196 G HA3 -0.475 3.507 3.960 0.037 0.000 0.315 196 G C 1.033 175.933 174.900 -0.000 0.000 1.258 196 G CA 0.694 45.794 45.100 -0.001 0.000 1.002 196 G HN 0.370 nan 8.290 nan 0.000 0.551 197 A N -0.910 121.915 122.820 0.007 0.000 2.168 197 A HA 0.393 4.735 4.320 0.037 0.000 0.215 197 A C 2.390 179.976 177.584 0.003 0.000 1.152 197 A CA 2.314 54.355 52.037 0.007 0.000 0.716 197 A CB -0.265 18.742 19.000 0.011 0.000 0.794 197 A HN 1.130 nan 8.150 nan 0.000 0.465 198 S N -0.173 115.528 115.700 0.002 0.000 2.631 198 S HA 0.126 4.618 4.470 0.037 0.000 0.217 198 S C 0.848 175.445 174.600 -0.006 0.000 0.958 198 S CA 0.084 58.284 58.200 -0.000 0.000 0.920 198 S CB -0.295 62.907 63.200 0.003 0.000 0.776 198 S HN 0.503 nan 8.310 nan 0.000 0.517 199 S N 3.094 118.787 115.700 -0.010 0.000 2.549 199 S HA 0.279 4.771 4.470 0.037 0.000 0.279 199 S C -2.398 172.194 174.600 -0.013 0.000 1.321 199 S CA -1.394 56.796 58.200 -0.017 0.000 1.054 199 S CB 0.210 63.395 63.200 -0.024 0.000 0.899 199 S HN 0.089 nan 8.310 nan 0.000 0.497 200 P HA 0.147 nan 4.420 nan 0.000 0.268 200 P C -0.513 176.780 177.300 -0.012 0.000 1.208 200 P CA -0.108 62.985 63.100 -0.012 0.000 0.777 200 P CB 0.376 32.069 31.700 -0.013 0.000 0.875 201 K N 1.452 121.846 120.400 -0.009 0.000 2.098 201 K HA 0.197 4.539 4.320 0.037 0.000 0.257 201 K C 0.298 176.892 176.600 -0.010 0.000 0.999 201 K CA -0.428 55.854 56.287 -0.009 0.000 0.924 201 K CB 0.194 32.691 32.500 -0.005 0.000 1.028 201 K HN 0.446 nan 8.250 nan 0.000 0.466 202 N N -0.153 118.541 118.700 -0.010 0.000 2.776 202 N HA -0.189 4.573 4.740 0.037 0.000 0.250 202 N C -0.795 174.708 175.510 -0.012 0.000 1.112 202 N CA -0.036 53.008 53.050 -0.009 0.000 0.733 202 N CB -1.388 37.095 38.487 -0.006 0.000 1.097 202 N HN 0.355 nan 8.380 nan 0.000 0.558 203 L N 0.392 121.605 121.223 -0.017 0.000 2.472 203 L HA 0.150 4.512 4.340 0.037 0.000 0.260 203 L C 1.116 177.973 176.870 -0.021 0.000 1.209 203 L CA -0.102 54.726 54.840 -0.021 0.000 0.817 203 L CB 0.288 42.329 42.059 -0.030 0.000 1.106 203 L HN 0.205 nan 8.230 nan 0.000 0.479 204 D N 0.811 121.199 120.400 -0.020 0.000 2.425 204 D HA -0.070 4.592 4.640 0.037 0.000 0.247 204 D C -0.634 175.652 176.300 -0.024 0.000 1.147 204 D CA 0.018 54.007 54.000 -0.018 0.000 0.879 204 D CB 1.160 41.953 40.800 -0.013 0.000 1.179 204 D HN 0.486 nan 8.370 nan 0.000 0.456 205 D N 2.987 123.376 120.400 -0.019 0.000 2.670 205 D HA 0.146 4.809 4.640 0.037 0.000 0.255 205 D C 0.514 176.806 176.300 -0.013 0.000 1.286 205 D CA -0.063 53.925 54.000 -0.021 0.000 0.830 205 D CB 0.361 41.150 40.800 -0.017 0.000 1.065 205 D HN 0.360 nan 8.370 nan 0.000 0.486 206 K N -1.132 119.262 120.400 -0.010 0.000 2.412 206 K HA 0.197 4.539 4.320 0.037 0.000 0.201 206 K C 0.297 176.897 176.600 -0.000 0.000 1.275 206 K CA 0.030 56.314 56.287 -0.004 0.000 0.910 206 K CB 1.199 33.698 32.500 -0.001 0.000 1.346 206 K HN -0.128 nan 8.250 nan 0.000 0.490 207 V N 3.970 123.884 119.914 -0.000 0.000 2.508 207 V HA 0.082 4.224 4.120 0.037 0.000 0.281 207 V C -0.050 176.049 176.094 0.009 0.000 1.041 207 V CA -0.139 62.165 62.300 0.007 0.000 1.016 207 V CB 0.733 32.562 31.823 0.010 0.000 0.984 207 V HN 0.147 nan 8.190 nan 0.000 0.478 208 K N 4.063 124.476 120.400 0.022 0.000 2.227 208 K HA 0.316 4.658 4.320 0.037 0.000 0.280 208 K C 0.442 177.078 176.600 0.061 0.000 1.041 208 K CA -0.646 55.660 56.287 0.032 0.000 0.905 208 K CB 1.374 33.900 32.500 0.042 0.000 1.068 208 K HN 0.383 nan 8.250 nan 0.000 0.470 209 L N 2.178 123.434 121.223 0.055 0.000 2.191 209 L HA -0.208 4.154 4.340 0.037 0.000 0.212 209 L C 2.230 179.241 176.870 0.235 0.000 1.103 209 L CA 1.616 56.519 54.840 0.105 0.000 0.769 209 L CB -0.532 41.546 42.059 0.031 0.000 0.908 209 L HN 0.738 nan 8.230 nan 0.000 0.438 210 S N -1.534 114.286 115.700 0.200 0.000 2.474 210 S HA -0.188 4.305 4.470 0.037 0.000 0.235 210 S C 1.847 176.657 174.600 0.350 0.000 0.997 210 S CA 0.851 59.237 58.200 0.310 0.000 0.949 210 S CB -0.309 63.002 63.200 0.184 0.000 0.766 210 S HN 0.432 nan 8.310 nan 0.000 0.517 211 E N 3.436 123.757 120.200 0.203 0.000 2.065 211 E HA -0.119 4.253 4.350 0.037 0.000 0.201 211 E C -0.732 175.888 176.600 0.032 0.000 1.016 211 E CA 2.064 58.524 56.400 0.098 0.000 0.818 211 E CB -1.220 28.511 29.700 0.052 0.000 0.749 211 E HN 0.542 nan 8.360 nan 0.000 0.453 212 P HA -0.044 nan 4.420 nan 0.000 0.242 212 P C 0.046 177.077 177.300 -0.448 0.000 1.197 212 P CA 0.808 63.725 63.100 -0.305 0.000 0.765 212 P CB -0.148 31.287 31.700 -0.442 0.000 0.936 213 F N -2.072 117.886 119.950 0.013 0.000 2.682 213 F HA 0.257 4.796 4.527 0.021 0.000 0.308 213 F C 2.217 177.998 175.800 -0.031 0.000 1.093 213 F CA -0.118 57.881 58.000 -0.002 0.000 1.244 213 F CB -0.253 38.785 39.000 0.063 0.000 1.052 213 F HN -0.264 nan 8.300 nan 0.000 0.573 214 M N -0.530 119.133 119.600 0.104 0.000 2.236 214 M HA 0.069 4.571 4.480 0.037 0.000 0.266 214 M C 0.415 176.725 176.300 0.017 0.000 1.070 214 M CA 1.387 56.724 55.300 0.062 0.000 1.137 214 M CB -0.374 32.255 32.600 0.048 0.000 1.378 214 M HN -0.128 nan 8.290 nan 0.000 0.426 215 E N 0.316 120.507 120.200 -0.015 0.000 2.317 215 E HA 0.475 4.847 4.350 0.037 0.000 0.270 215 E C -0.905 175.652 176.600 -0.070 0.000 0.885 215 E CA -0.552 55.828 56.400 -0.034 0.000 0.760 215 E CB 2.449 32.127 29.700 -0.037 0.000 1.227 215 E HN 0.173 nan 8.360 nan 0.000 0.434 216 L N 1.319 122.508 121.223 -0.057 0.000 2.426 216 L HA 0.153 4.515 4.340 0.037 0.000 0.271 216 L C 0.874 177.662 176.870 -0.136 0.000 1.169 216 L CA -0.401 54.386 54.840 -0.089 0.000 0.836 216 L CB 0.703 42.775 42.059 0.022 0.000 1.112 216 L HN 0.222 nan 8.230 nan 0.000 0.465 217 V N 2.456 122.187 119.914 -0.305 0.000 2.999 217 V HA -0.082 4.060 4.120 0.037 0.000 0.307 217 V C 0.184 176.237 176.094 -0.068 0.000 1.084 217 V CA -0.068 62.064 62.300 -0.280 0.000 1.155 217 V CB 1.446 32.949 31.823 -0.533 0.000 0.975 217 V HN 0.818 nan 8.190 nan 0.000 0.490 218 D N 3.533 123.908 120.400 -0.041 0.000 2.383 218 D HA 0.139 4.801 4.640 0.037 0.000 0.252 218 D C 0.901 177.248 176.300 0.080 0.000 1.166 218 D CA 0.117 54.121 54.000 0.006 0.000 0.879 218 D CB 1.187 41.978 40.800 -0.015 0.000 1.164 218 D HN 0.531 nan 8.370 nan 0.000 0.462 219 K N 1.819 122.234 120.400 0.026 0.000 2.103 219 K HA -0.126 4.216 4.320 0.037 0.000 0.207 219 K C 1.030 177.655 176.600 0.042 0.000 1.048 219 K CA 1.320 57.596 56.287 -0.018 0.000 0.930 219 K CB 0.163 32.505 32.500 -0.263 0.000 0.716 219 K HN 0.504 nan 8.250 nan 0.000 0.444 220 D N -0.364 120.045 120.400 0.014 0.000 2.183 220 D HA -0.113 4.549 4.640 0.037 0.000 0.205 220 D C 1.731 178.053 176.300 0.036 0.000 0.962 220 D CA 0.682 54.694 54.000 0.019 0.000 0.849 220 D CB 0.147 40.947 40.800 0.001 0.000 0.978 220 D HN 0.304 nan 8.370 nan 0.000 0.488 221 E N 0.115 120.335 120.200 0.034 0.000 2.046 221 E HA -0.120 4.253 4.350 0.037 0.000 0.190 221 E C 0.333 176.969 176.600 0.060 0.000 0.982 221 E CA 0.533 56.954 56.400 0.034 0.000 0.800 221 E CB 0.285 29.993 29.700 0.013 0.000 0.756 221 E HN 0.028 nan 8.360 nan 0.000 0.449 222 L N 1.580 122.853 121.223 0.084 0.000 2.529 222 L HA 0.264 4.626 4.340 0.037 0.000 0.246 222 L C -2.207 174.785 176.870 0.203 0.000 1.394 222 L CA -1.556 53.357 54.840 0.121 0.000 0.906 222 L CB 1.593 43.691 42.059 0.064 0.000 1.170 222 L HN -0.123 nan 8.230 nan 0.000 0.501 223 P HA -0.195 nan 4.420 nan 0.000 0.217 223 P C 0.995 178.461 177.300 0.277 0.000 1.150 223 P CA 1.232 64.483 63.100 0.252 0.000 0.832 223 P CB 0.155 31.950 31.700 0.159 0.000 0.787 224 E N -0.368 119.985 120.200 0.256 0.000 2.267 224 E HA -0.243 4.129 4.350 0.037 0.000 0.197 224 E C 1.951 178.706 176.600 0.258 0.000 0.998 224 E CA 0.919 57.507 56.400 0.313 0.000 0.830 224 E CB -1.370 28.575 29.700 0.408 0.000 0.751 224 E HN 0.287 nan 8.360 nan 0.000 0.491 225 Y N 1.019 121.296 120.300 -0.038 0.000 2.165 225 Y HA -0.271 4.298 4.550 0.033 0.000 0.286 225 Y C 1.539 177.110 175.900 -0.549 0.000 1.155 225 Y CA 1.956 59.707 58.100 -0.583 0.000 1.164 225 Y CB -0.323 37.557 38.460 -0.967 0.000 0.978 225 Y HN -0.044 nan 8.280 nan 0.000 0.513 226 Y N 0.056 120.367 120.300 0.018 0.000 2.544 226 Y HA -0.006 4.568 4.550 0.040 0.000 0.286 226 Y C 2.039 177.905 175.900 -0.056 0.000 1.141 226 Y CA 0.834 58.924 58.100 -0.016 0.000 1.299 226 Y CB -0.184 38.320 38.460 0.073 0.000 1.030 226 Y HN 0.230 nan 8.280 nan 0.000 0.543 227 E N -0.383 119.852 120.200 0.059 0.000 2.158 227 E HA -0.100 4.272 4.350 0.037 0.000 0.191 227 E C 1.564 178.048 176.600 -0.193 0.000 0.982 227 E CA 0.775 57.204 56.400 0.048 0.000 0.823 227 E CB 0.138 29.933 29.700 0.158 0.000 0.766 227 E HN 0.391 nan 8.360 nan 0.000 0.468 228 I N 0.514 120.869 120.570 -0.359 0.000 2.729 228 I HA -0.019 4.173 4.170 0.037 0.000 0.256 228 I C 0.908 176.579 176.117 -0.743 0.000 1.115 228 I CA 0.563 61.555 61.300 -0.514 0.000 1.446 228 I CB 0.128 37.925 38.000 -0.338 0.000 1.176 228 I HN -0.179 nan 8.210 nan 0.000 0.446 229 V N 3.314 122.786 119.914 -0.736 0.000 2.356 229 V HA 0.082 4.224 4.120 0.037 0.000 0.258 229 V C 1.420 177.259 176.094 -0.424 0.000 1.065 229 V CA -0.242 61.681 62.300 -0.629 0.000 0.935 229 V CB 0.065 31.370 31.823 -0.863 0.000 1.061 229 V HN 0.297 nan 8.190 nan 0.000 0.484 230 H N 1.675 120.702 119.070 -0.073 0.000 2.470 230 H HA 0.086 4.665 4.556 0.038 0.000 0.289 230 H C 0.798 176.176 175.328 0.083 0.000 1.033 230 H CA 0.633 56.697 56.048 0.027 0.000 1.331 230 H CB 0.534 30.324 29.762 0.047 0.000 1.414 230 H HN 0.526 nan 8.280 nan 0.000 0.545 231 S N 2.487 118.271 115.700 0.139 0.000 2.150 231 S HA 0.265 4.757 4.470 0.037 0.000 0.171 231 S C -2.529 172.132 174.600 0.101 0.000 1.620 231 S CA -1.080 57.209 58.200 0.148 0.000 1.190 231 S CB 1.514 64.812 63.200 0.163 0.000 1.102 231 S HN 0.098 nan 8.310 nan 0.000 0.464 232 P HA 0.418 nan 4.420 nan 0.000 0.269 232 P C -0.487 176.875 177.300 0.102 0.000 1.209 232 P CA -0.371 62.814 63.100 0.143 0.000 0.776 232 P CB 0.435 32.316 31.700 0.301 0.000 0.876 233 M N 2.195 121.832 119.600 0.061 0.000 2.414 233 M HA 0.668 5.170 4.480 0.037 0.000 0.287 233 M C -2.022 174.263 176.300 -0.024 0.000 1.181 233 M CA -0.694 54.610 55.300 0.007 0.000 0.933 233 M CB 1.793 34.370 32.600 -0.038 0.000 1.732 233 M HN 0.422 nan 8.290 nan 0.000 0.486 234 A N 3.817 126.618 122.820 -0.032 0.000 2.515 234 A HA 0.738 5.080 4.320 0.037 0.000 0.296 234 A C 0.046 177.599 177.584 -0.051 0.000 1.094 234 A CA -0.734 51.284 52.037 -0.032 0.000 0.718 234 A CB 1.057 20.050 19.000 -0.011 0.000 1.307 234 A HN 1.003 nan 8.150 nan 0.000 0.408 235 L N 1.063 122.261 121.223 -0.041 0.000 2.079 235 L HA -0.193 4.169 4.340 0.037 0.000 0.210 235 L C 2.812 179.687 176.870 0.008 0.000 1.081 235 L CA 2.057 56.874 54.840 -0.038 0.000 0.752 235 L CB -0.425 41.635 42.059 0.002 0.000 0.896 235 L HN 0.941 nan 8.230 nan 0.000 0.433 236 S N 0.119 115.829 115.700 0.016 0.000 2.402 236 S HA -0.130 4.362 4.470 0.037 0.000 0.229 236 S C 1.890 176.502 174.600 0.020 0.000 1.021 236 S CA 0.876 59.089 58.200 0.021 0.000 0.974 236 S CB -0.573 62.635 63.200 0.014 0.000 0.800 236 S HN 0.397 nan 8.310 nan 0.000 0.484 237 I N 1.356 121.934 120.570 0.013 0.000 2.252 237 I HA -0.092 4.100 4.170 0.037 0.000 0.245 237 I C 2.464 178.606 176.117 0.042 0.000 1.102 237 I CA 0.825 62.133 61.300 0.015 0.000 1.385 237 I CB -0.527 37.479 38.000 0.010 0.000 1.064 237 I HN 0.197 nan 8.210 nan 0.000 0.414 238 V N 1.237 121.188 119.914 0.062 0.000 2.287 238 V HA -0.328 3.814 4.120 0.037 0.000 0.248 238 V C 2.576 178.804 176.094 0.224 0.000 1.053 238 V CA 2.062 64.464 62.300 0.170 0.000 1.027 238 V CB -0.741 31.105 31.823 0.038 0.000 0.646 238 V HN 0.427 nan 8.190 nan 0.000 0.447 239 K N -0.222 120.260 120.400 0.136 0.000 2.009 239 K HA -0.290 4.052 4.320 0.037 0.000 0.210 239 K C 2.341 178.987 176.600 0.075 0.000 1.049 239 K CA 2.150 58.507 56.287 0.117 0.000 0.929 239 K CB -0.225 32.319 32.500 0.074 0.000 0.714 239 K HN 0.479 nan 8.250 nan 0.000 0.440 240 Q N 0.272 120.096 119.800 0.039 0.000 2.077 240 Q HA -0.212 4.150 4.340 0.037 0.000 0.206 240 Q C 1.905 177.889 176.000 -0.027 0.000 0.989 240 Q CA 1.978 57.783 55.803 0.004 0.000 0.853 240 Q CB -0.049 28.685 28.738 -0.007 0.000 0.907 240 Q HN 0.366 nan 8.270 nan 0.000 0.418 241 N N 0.192 118.859 118.700 -0.055 0.000 2.061 241 N HA -0.185 4.577 4.740 0.037 0.000 0.193 241 N C 1.600 176.997 175.510 -0.188 0.000 1.030 241 N CA 0.910 53.824 53.050 -0.226 0.000 0.856 241 N CB -0.406 37.802 38.487 -0.465 0.000 1.023 241 N HN 0.168 nan 8.380 nan 0.000 0.424 242 L N 1.678 122.930 121.223 0.048 0.000 2.017 242 L HA -0.103 4.259 4.340 0.037 0.000 0.208 242 L C 2.125 179.011 176.870 0.028 0.000 1.073 242 L CA 1.620 56.535 54.840 0.124 0.000 0.745 242 L CB -0.845 41.319 42.059 0.176 0.000 0.894 242 L HN 0.157 nan 8.230 nan 0.000 0.432 243 E N -0.665 119.542 120.200 0.013 0.000 2.110 243 E HA -0.183 4.189 4.350 0.037 0.000 0.193 243 E C 1.957 178.548 176.600 -0.015 0.000 0.988 243 E CA 1.577 57.976 56.400 -0.001 0.000 0.804 243 E CB -0.087 29.613 29.700 0.001 0.000 0.745 243 E HN 0.695 nan 8.360 nan 0.000 0.458 244 I N -4.459 116.091 120.570 -0.033 0.000 3.883 244 I HA 0.397 4.590 4.170 0.037 0.000 0.326 244 I C 1.069 177.158 176.117 -0.047 0.000 1.283 244 I CA 0.433 61.709 61.300 -0.040 0.000 1.161 244 I CB 0.660 38.632 38.000 -0.047 0.000 1.012 244 I HN 0.086 nan 8.210 nan 0.000 0.421 245 G N 1.534 110.302 108.800 -0.052 0.000 2.142 245 G HA2 -0.213 3.769 3.960 0.037 0.000 0.225 245 G HA3 -0.213 3.769 3.960 0.037 0.000 0.225 245 G C 0.654 175.510 174.900 -0.073 0.000 1.015 245 G CA 0.286 45.363 45.100 -0.038 0.000 0.716 245 G HN 0.405 nan 8.290 nan 0.000 0.508 246 Q N -1.182 118.504 119.800 -0.189 0.000 2.245 246 Q HA 0.054 4.416 4.340 0.037 0.000 0.201 246 Q C 0.454 176.306 176.000 -0.247 0.000 0.955 246 Q CA 0.893 56.534 55.803 -0.269 0.000 0.870 246 Q CB 0.147 28.633 28.738 -0.420 0.000 0.945 246 Q HN 0.696 nan 8.270 nan 0.000 0.461 247 Y N 0.138 120.466 120.300 0.047 0.000 2.336 247 Y HA 0.114 4.686 4.550 0.037 0.000 0.335 247 Y C 1.426 177.359 175.900 0.055 0.000 1.046 247 Y CA -0.620 57.517 58.100 0.062 0.000 1.198 247 Y CB 1.177 39.694 38.460 0.095 0.000 1.182 247 Y HN -0.116 nan 8.280 nan 0.000 0.502 248 S N 2.830 118.667 115.700 0.228 0.000 2.404 248 S HA 0.175 4.668 4.470 0.037 0.000 0.223 248 S C 0.282 174.971 174.600 0.148 0.000 1.040 248 S CA 0.422 58.712 58.200 0.150 0.000 0.957 248 S CB 0.119 63.393 63.200 0.124 0.000 0.826 248 S HN 0.646 nan 8.310 nan 0.000 0.491 249 K N -0.122 120.378 120.400 0.168 0.000 2.395 249 K HA 0.473 4.815 4.320 0.037 0.000 0.247 249 K C 0.600 177.292 176.600 0.152 0.000 0.973 249 K CA -0.609 55.772 56.287 0.156 0.000 0.828 249 K CB 1.278 33.875 32.500 0.161 0.000 1.272 249 K HN 0.022 nan 8.250 nan 0.000 0.439 250 I N 0.492 121.155 120.570 0.156 0.000 2.145 250 I HA -0.358 3.834 4.170 0.037 0.000 0.244 250 I C 1.623 177.748 176.117 0.014 0.000 1.075 250 I CA 1.898 63.254 61.300 0.093 0.000 1.332 250 I CB -0.246 37.860 38.000 0.177 0.000 1.033 250 I HN 0.577 nan 8.210 nan 0.000 0.410 251 Y N 1.001 121.351 120.300 0.083 0.000 2.439 251 Y HA -0.182 4.390 4.550 0.037 0.000 0.292 251 Y C 2.221 178.089 175.900 -0.053 0.000 1.130 251 Y CA 0.946 59.064 58.100 0.030 0.000 1.254 251 Y CB -0.404 38.076 38.460 0.033 0.000 1.000 251 Y HN 0.247 nan 8.280 nan 0.000 0.554 252 D N -0.307 120.131 120.400 0.063 0.000 2.104 252 D HA -0.241 4.421 4.640 0.037 0.000 0.194 252 D C 2.003 178.048 176.300 -0.425 0.000 0.994 252 D CA 1.344 55.330 54.000 -0.023 0.000 0.830 252 D CB -0.828 40.078 40.800 0.178 0.000 0.959 252 D HN 0.346 nan 8.370 nan 0.000 0.452 253 F N 1.574 121.062 119.950 -0.771 0.000 2.069 253 F HA -0.153 4.397 4.527 0.038 0.000 0.298 253 F C 2.249 177.684 175.800 -0.608 0.000 1.113 253 F CA 1.224 58.595 58.000 -1.048 0.000 1.214 253 F CB -0.363 38.248 39.000 -0.649 0.000 0.978 253 F HN -0.156 nan 8.300 nan 0.000 0.474 254 I N -0.103 120.187 120.570 -0.467 0.000 2.226 254 I HA -0.303 3.889 4.170 0.037 0.000 0.245 254 I C 2.285 178.114 176.117 -0.481 0.000 1.100 254 I CA 1.392 62.439 61.300 -0.422 0.000 1.374 254 I CB -0.430 37.318 38.000 -0.420 0.000 1.057 254 I HN 0.188 nan 8.210 nan 0.000 0.413 255 I N 0.558 120.835 120.570 -0.489 0.000 2.252 255 I HA -0.280 3.912 4.170 0.037 0.000 0.245 255 I C 1.998 177.690 176.117 -0.708 0.000 1.102 255 I CA 1.513 62.379 61.300 -0.723 0.000 1.385 255 I CB -0.385 37.202 38.000 -0.689 0.000 1.064 255 I HN 0.135 nan 8.210 nan 0.000 0.414 256 D N -0.041 120.026 120.400 -0.556 0.000 2.149 256 D HA -0.171 4.491 4.640 0.037 0.000 0.198 256 D C 2.236 178.190 176.300 -0.575 0.000 0.990 256 D CA 1.129 54.868 54.000 -0.435 0.000 0.839 256 D CB -0.092 40.542 40.800 -0.277 0.000 0.948 256 D HN 0.133 nan 8.370 nan 0.000 0.460 257 M N -0.139 118.953 119.600 -0.848 0.000 2.080 257 M HA -0.109 4.393 4.480 0.037 0.000 0.260 257 M C 2.363 178.106 176.300 -0.928 0.000 1.068 257 M CA 1.012 55.664 55.300 -1.079 0.000 1.109 257 M CB -0.943 30.687 32.600 -1.617 0.000 1.342 257 M HN 0.103 nan 8.290 nan 0.000 0.405 258 L N -0.617 120.272 121.223 -0.557 0.000 2.141 258 L HA -0.193 4.169 4.340 0.037 0.000 0.209 258 L C 2.434 179.270 176.870 -0.058 0.000 1.094 258 L CA 0.380 55.122 54.840 -0.163 0.000 0.763 258 L CB -0.713 41.345 42.059 -0.003 0.000 0.908 258 L HN 0.227 nan 8.230 nan 0.000 0.437 259 L N -0.442 120.698 121.223 -0.140 0.000 2.083 259 L HA -0.158 4.204 4.340 0.037 0.000 0.209 259 L C 2.381 179.170 176.870 -0.134 0.000 1.083 259 L CA 1.564 56.413 54.840 0.014 0.000 0.752 259 L CB -0.358 41.696 42.059 -0.008 0.000 0.899 259 L HN -0.082 nan 8.230 nan 0.000 0.433 260 V N -0.500 119.181 119.914 -0.389 0.000 2.332 260 V HA -0.303 3.839 4.120 0.037 0.000 0.248 260 V C 2.259 178.148 176.094 -0.341 0.000 1.055 260 V CA 2.175 64.207 62.300 -0.446 0.000 1.038 260 V CB -0.747 30.593 31.823 -0.805 0.000 0.651 260 V HN 0.359 nan 8.190 nan 0.000 0.450 261 F N -0.337 119.516 119.950 -0.162 0.000 2.219 261 F HA 0.011 4.564 4.527 0.044 0.000 0.294 261 F C 2.472 178.108 175.800 -0.274 0.000 1.086 261 F CA 1.082 58.925 58.000 -0.261 0.000 1.330 261 F CB -1.015 37.782 39.000 -0.338 0.000 1.047 261 F HN 0.087 nan 8.300 nan 0.000 0.495 262 Q N 0.869 120.693 119.800 0.041 0.000 2.124 262 Q HA -0.164 4.198 4.340 0.037 0.000 0.202 262 Q C 1.640 177.662 176.000 0.037 0.000 0.977 262 Q CA 1.871 57.717 55.803 0.071 0.000 0.850 262 Q CB -0.497 28.321 28.738 0.134 0.000 0.901 262 Q HN 0.476 nan 8.270 nan 0.000 0.429 263 N N -0.810 117.903 118.700 0.021 0.000 2.166 263 N HA -0.155 4.607 4.740 0.037 0.000 0.186 263 N C 1.530 177.086 175.510 0.077 0.000 1.019 263 N CA 0.768 53.828 53.050 0.016 0.000 0.856 263 N CB -0.156 38.334 38.487 0.004 0.000 0.993 263 N HN 0.329 nan 8.380 nan 0.000 0.426 264 A N 0.853 123.734 122.820 0.101 0.000 1.969 264 A HA -0.148 4.194 4.320 0.037 0.000 0.218 264 A C 1.554 179.225 177.584 0.146 0.000 1.169 264 A CA 1.167 53.305 52.037 0.168 0.000 0.635 264 A CB -0.502 18.656 19.000 0.264 0.000 0.810 264 A HN 0.314 nan 8.150 nan 0.000 0.445 265 H N -0.660 118.424 119.070 0.023 0.000 2.428 265 H HA -0.021 4.550 4.556 0.026 0.000 0.296 265 H C 1.870 177.278 175.328 0.134 0.000 1.062 265 H CA 1.206 57.187 56.048 -0.111 0.000 1.350 265 H CB -0.135 29.471 29.762 -0.258 0.000 1.403 265 H HN 0.376 nan 8.280 nan 0.000 0.533 266 I N -0.282 120.399 120.570 0.185 0.000 2.286 266 I HA -0.184 4.009 4.170 0.037 0.000 0.245 266 I C 2.303 178.455 176.117 0.058 0.000 1.104 266 I CA 0.729 62.073 61.300 0.073 0.000 1.397 266 I CB -1.170 36.813 38.000 -0.028 0.000 1.072 266 I HN 0.060 nan 8.210 nan 0.000 0.417 267 F N 1.315 121.239 119.950 -0.044 0.000 2.187 267 F HA 0.081 4.629 4.527 0.034 0.000 0.295 267 F C 1.410 177.248 175.800 0.063 0.000 1.091 267 F CA 0.639 58.591 58.000 -0.080 0.000 1.308 267 F CB -0.025 38.897 39.000 -0.130 0.000 1.030 267 F HN 0.019 nan 8.300 nan 0.000 0.487 268 N N 1.019 119.821 118.700 0.170 0.000 2.495 268 N HA 0.048 4.810 4.740 0.037 0.000 0.280 268 N C -1.228 174.406 175.510 0.207 0.000 1.168 268 N CA -0.364 52.771 53.050 0.142 0.000 0.978 268 N CB 0.808 39.484 38.487 0.314 0.000 1.191 268 N HN 0.109 nan 8.380 nan 0.000 0.497 269 D N 0.252 120.698 120.400 0.076 0.000 2.389 269 D HA 0.109 4.771 4.640 0.037 0.000 0.247 269 D C -1.480 174.662 176.300 -0.262 0.000 1.128 269 D CA -1.406 52.582 54.000 -0.021 0.000 0.884 269 D CB 1.103 41.869 40.800 -0.057 0.000 1.194 269 D HN 0.193 nan 8.370 nan 0.000 0.441 270 P HA -0.191 nan 4.420 nan 0.000 0.218 270 P C 0.807 177.698 177.300 -0.682 0.000 1.146 270 P CA 1.168 63.471 63.100 -1.328 0.000 0.820 270 P CB 0.008 31.223 31.700 -0.807 0.000 0.778 271 S N -2.256 113.246 115.700 -0.329 0.000 2.593 271 S HA 0.296 4.788 4.470 0.037 0.000 0.217 271 S C 0.991 175.559 174.600 -0.054 0.000 0.966 271 S CA -0.179 57.927 58.200 -0.156 0.000 0.914 271 S CB -0.698 62.430 63.200 -0.121 0.000 0.776 271 S HN 0.099 nan 8.310 nan 0.000 0.523 272 A N 1.785 124.597 122.820 -0.013 0.000 2.425 272 A HA 0.511 4.853 4.320 0.037 0.000 0.249 272 A C 1.219 178.885 177.584 0.136 0.000 1.084 272 A CA -0.533 51.549 52.037 0.075 0.000 0.781 272 A CB -0.011 19.061 19.000 0.120 0.000 1.019 272 A HN 0.467 nan 8.150 nan 0.000 0.490 273 L N 2.262 123.548 121.223 0.105 0.000 2.021 273 L HA -0.216 4.146 4.340 0.037 0.000 0.215 273 L C 2.285 179.257 176.870 0.170 0.000 1.074 273 L CA 2.295 57.205 54.840 0.117 0.000 0.760 273 L CB -0.249 41.856 42.059 0.076 0.000 0.889 273 L HN 0.939 nan 8.230 nan 0.000 0.433 274 I N -1.457 119.208 120.570 0.158 0.000 2.454 274 I HA -0.383 3.809 4.170 0.037 0.000 0.254 274 I C 2.323 178.625 176.117 0.309 0.000 1.156 274 I CA 1.283 62.687 61.300 0.174 0.000 1.433 274 I CB -0.067 37.954 38.000 0.035 0.000 1.082 274 I HN 0.315 nan 8.210 nan 0.000 0.432 275 Y N 1.647 122.064 120.300 0.194 0.000 2.184 275 Y HA -0.300 4.259 4.550 0.015 0.000 0.290 275 Y C 2.600 178.666 175.900 0.276 0.000 1.129 275 Y CA 2.147 60.409 58.100 0.270 0.000 1.144 275 Y CB -0.152 38.446 38.460 0.229 0.000 0.995 275 Y HN 0.053 nan 8.280 nan 0.000 0.513 276 K N 0.101 120.769 120.400 0.447 0.000 2.032 276 K HA -0.224 4.118 4.320 0.037 0.000 0.209 276 K C 1.445 178.158 176.600 0.189 0.000 1.048 276 K CA 2.215 58.680 56.287 0.296 0.000 0.927 276 K CB -0.310 32.309 32.500 0.198 0.000 0.712 276 K HN 0.276 nan 8.250 nan 0.000 0.441 277 D N 0.340 120.855 120.400 0.191 0.000 2.219 277 D HA -0.088 4.574 4.640 0.037 0.000 0.205 277 D C 1.737 178.047 176.300 0.017 0.000 0.970 277 D CA 1.202 55.286 54.000 0.141 0.000 0.851 277 D CB -0.101 40.847 40.800 0.248 0.000 0.943 277 D HN 0.416 nan 8.370 nan 0.000 0.488 278 A N 0.142 123.004 122.820 0.071 0.000 1.929 278 A HA -0.116 4.226 4.320 0.037 0.000 0.216 278 A C 2.318 179.743 177.584 -0.265 0.000 1.176 278 A CA 1.647 53.536 52.037 -0.245 0.000 0.628 278 A CB -0.708 18.134 19.000 -0.262 0.000 0.816 278 A HN 0.170 nan 8.150 nan 0.000 0.444 279 T N 0.002 114.576 114.554 0.034 0.000 2.674 279 T HA -0.132 4.240 4.350 0.037 0.000 0.265 279 T C 2.049 176.730 174.700 -0.033 0.000 1.039 279 T CA 2.058 64.220 62.100 0.103 0.000 1.150 279 T CB -0.627 68.330 68.868 0.148 0.000 0.864 279 T HN 0.544 nan 8.240 nan 0.000 0.427 280 T N 2.429 116.955 114.554 -0.048 0.000 2.720 280 T HA 0.001 4.373 4.350 0.037 0.000 0.268 280 T C 1.971 176.586 174.700 -0.141 0.000 1.037 280 T CA 0.969 63.030 62.100 -0.066 0.000 1.144 280 T CB -0.457 68.380 68.868 -0.052 0.000 0.864 280 T HN 0.232 nan 8.240 nan 0.000 0.444 281 L N 0.538 121.552 121.223 -0.349 0.000 2.156 281 L HA -0.069 4.293 4.340 0.037 0.000 0.208 281 L C 2.888 179.347 176.870 -0.685 0.000 1.095 281 L CA 0.989 55.481 54.840 -0.580 0.000 0.770 281 L CB -0.873 40.545 42.059 -1.068 0.000 0.914 281 L HN 0.293 nan 8.230 nan 0.000 0.439 282 T N -0.405 113.757 114.554 -0.654 0.000 2.708 282 T HA -0.144 4.228 4.350 0.037 0.000 0.266 282 T C 1.693 176.409 174.700 0.026 0.000 1.037 282 T CA 1.449 63.423 62.100 -0.211 0.000 1.146 282 T CB -0.222 68.631 68.868 -0.025 0.000 0.865 282 T HN 0.290 nan 8.240 nan 0.000 0.435 283 N N 0.502 119.210 118.700 0.014 0.000 2.069 283 N HA -0.093 4.670 4.740 0.037 0.000 0.191 283 N C 1.575 177.172 175.510 0.146 0.000 1.031 283 N CA 1.156 54.254 53.050 0.081 0.000 0.852 283 N CB -0.632 37.893 38.487 0.063 0.000 1.018 283 N HN 0.438 nan 8.380 nan 0.000 0.423 284 Y N 0.520 120.821 120.300 0.000 0.000 2.200 284 Y HA -0.118 4.456 4.550 0.040 0.000 0.290 284 Y C 2.230 178.229 175.900 0.166 0.000 1.137 284 Y CA 0.917 59.054 58.100 0.062 0.000 1.163 284 Y CB -0.672 37.783 38.460 -0.008 0.000 0.988 284 Y HN -0.004 nan 8.280 nan 0.000 0.518 285 F N 1.061 120.960 119.950 -0.085 0.000 2.095 285 F HA -0.246 4.301 4.527 0.034 0.000 0.298 285 F C 2.101 177.846 175.800 -0.093 0.000 1.104 285 F CA 2.258 60.193 58.000 -0.109 0.000 1.232 285 F CB -0.994 38.007 39.000 0.002 0.000 0.987 285 F HN 0.074 nan 8.300 nan 0.000 0.475 286 N N -1.030 117.600 118.700 -0.117 0.000 2.104 286 N HA -0.296 4.466 4.740 0.037 0.000 0.190 286 N C 1.866 177.277 175.510 -0.164 0.000 1.024 286 N CA 1.753 54.709 53.050 -0.157 0.000 0.853 286 N CB -0.650 37.856 38.487 0.032 0.000 1.008 286 N HN 0.526 nan 8.380 nan 0.000 0.424 287 Y N 0.920 121.113 120.300 -0.179 0.000 2.128 287 Y HA -0.158 4.416 4.550 0.040 0.000 0.284 287 Y C 1.827 177.574 175.900 -0.255 0.000 1.154 287 Y CA 1.500 59.505 58.100 -0.158 0.000 1.149 287 Y CB -0.395 38.011 38.460 -0.089 0.000 0.976 287 Y HN 0.068 nan 8.280 nan 0.000 0.505 288 L N -0.386 120.566 121.223 -0.452 0.000 2.046 288 L HA -0.253 4.109 4.340 0.037 0.000 0.208 288 L C 2.385 178.873 176.870 -0.636 0.000 1.077 288 L CA 0.974 55.477 54.840 -0.561 0.000 0.747 288 L CB -0.593 41.211 42.059 -0.426 0.000 0.896 288 L HN 0.327 nan 8.230 nan 0.000 0.432 289 I N -0.439 119.759 120.570 -0.620 0.000 2.163 289 I HA -0.235 3.957 4.170 0.037 0.000 0.240 289 I C 2.667 178.706 176.117 -0.130 0.000 1.081 289 I CA 1.442 62.468 61.300 -0.456 0.000 1.353 289 I CB -1.154 36.499 38.000 -0.580 0.000 1.054 289 I HN 0.372 nan 8.210 nan 0.000 0.407 290 Q N 0.686 120.397 119.800 -0.148 0.000 2.123 290 Q HA -0.101 4.261 4.340 0.037 0.000 0.199 290 Q C 1.973 177.893 176.000 -0.133 0.000 0.966 290 Q CA 1.158 56.935 55.803 -0.043 0.000 0.845 290 Q CB -0.130 28.577 28.738 -0.052 0.000 0.907 290 Q HN 0.466 nan 8.270 nan 0.000 0.439 291 K N -0.023 120.166 120.400 -0.352 0.000 2.367 291 K HA 0.161 4.503 4.320 0.037 0.000 0.195 291 K C 1.458 177.861 176.600 -0.329 0.000 1.060 291 K CA 0.333 56.399 56.287 -0.368 0.000 1.022 291 K CB 0.903 33.058 32.500 -0.575 0.000 0.894 291 K HN 0.273 nan 8.250 nan 0.000 0.540 292 E N -0.426 119.537 120.200 -0.394 0.000 2.280 292 E HA 0.066 4.438 4.350 0.037 0.000 0.197 292 E C 1.600 178.044 176.600 -0.261 0.000 0.913 292 E CA -0.026 56.219 56.400 -0.258 0.000 0.995 292 E CB -0.188 29.389 29.700 -0.205 0.000 0.991 292 E HN 0.035 nan 8.360 nan 0.000 0.484 293 F N 1.580 121.121 119.950 -0.682 0.000 2.039 293 F HA -0.145 4.404 4.527 0.037 0.000 0.294 293 F C 2.013 177.616 175.800 -0.329 0.000 1.130 293 F CA 1.414 58.996 58.000 -0.696 0.000 1.189 293 F CB -0.345 38.058 39.000 -0.994 0.000 0.983 293 F HN -0.119 nan 8.300 nan 0.000 0.471 294 F N 0.841 120.552 119.950 -0.398 0.000 2.102 294 F HA -0.048 4.501 4.527 0.036 0.000 0.298 294 F C -0.418 175.224 175.800 -0.264 0.000 1.105 294 F CA 1.381 59.156 58.000 -0.376 0.000 1.239 294 F CB -2.367 36.559 39.000 -0.124 0.000 0.991 294 F HN 0.049 nan 8.300 nan 0.000 0.474 295 P HA -0.209 nan 4.420 nan 0.000 0.215 295 P C 1.487 178.749 177.300 -0.065 0.000 1.153 295 P CA 1.720 64.802 63.100 -0.030 0.000 0.853 295 P CB -0.142 31.535 31.700 -0.039 0.000 0.788 296 E N -0.164 119.976 120.200 -0.101 0.000 2.110 296 E HA -0.160 4.212 4.350 0.037 0.000 0.193 296 E C 1.889 178.405 176.600 -0.139 0.000 0.988 296 E CA 0.836 57.180 56.400 -0.093 0.000 0.804 296 E CB -0.507 29.167 29.700 -0.044 0.000 0.745 296 E HN 0.159 nan 8.360 nan 0.000 0.458 297 L N 0.622 121.702 121.223 -0.238 0.000 2.056 297 L HA -0.171 4.191 4.340 0.037 0.000 0.207 297 L C 2.910 179.697 176.870 -0.139 0.000 1.078 297 L CA 1.218 55.910 54.840 -0.246 0.000 0.749 297 L CB -0.508 41.325 42.059 -0.377 0.000 0.901 297 L HN 0.339 nan 8.230 nan 0.000 0.433 298 Q N 0.206 119.964 119.800 -0.070 0.000 2.050 298 Q HA -0.288 4.074 4.340 0.037 0.000 0.202 298 Q C 1.711 177.682 176.000 -0.048 0.000 0.980 298 Q CA 2.442 58.224 55.803 -0.034 0.000 0.840 298 Q CB 0.033 28.770 28.738 -0.002 0.000 0.898 298 Q HN 0.505 nan 8.270 nan 0.000 0.424 299 D N -0.342 120.028 120.400 -0.051 0.000 2.097 299 D HA -0.147 4.515 4.640 0.037 0.000 0.197 299 D C 2.079 178.349 176.300 -0.051 0.000 0.984 299 D CA 1.066 55.040 54.000 -0.043 0.000 0.826 299 D CB -0.107 40.671 40.800 -0.038 0.000 0.973 299 D HN 0.234 nan 8.370 nan 0.000 0.460 300 L N 0.092 121.274 121.223 -0.068 0.000 2.083 300 L HA -0.130 4.232 4.340 0.037 0.000 0.209 300 L C 2.297 179.122 176.870 -0.076 0.000 1.083 300 L CA 1.107 55.904 54.840 -0.071 0.000 0.752 300 L CB -0.615 41.394 42.059 -0.084 0.000 0.899 300 L HN 0.192 nan 8.230 nan 0.000 0.433 301 N N 0.403 119.047 118.700 -0.093 0.000 2.025 301 N HA -0.245 4.517 4.740 0.037 0.000 0.194 301 N C 1.740 177.214 175.510 -0.059 0.000 1.044 301 N CA 1.799 54.793 53.050 -0.094 0.000 0.851 301 N CB -0.003 38.412 38.487 -0.120 0.000 1.036 301 N HN 0.273 nan 8.380 nan 0.000 0.422 302 E N -0.397 119.775 120.200 -0.046 0.000 2.118 302 E HA -0.161 4.211 4.350 0.037 0.000 0.195 302 E C 1.920 178.504 176.600 -0.027 0.000 0.992 302 E CA 0.922 57.305 56.400 -0.029 0.000 0.804 302 E CB -0.091 29.596 29.700 -0.022 0.000 0.741 302 E HN 0.388 nan 8.360 nan 0.000 0.458 303 R N -0.274 120.207 120.500 -0.031 0.000 2.339 303 R HA 0.016 4.378 4.340 0.037 0.000 0.199 303 R C 1.023 177.305 176.300 -0.029 0.000 1.018 303 R CA 0.503 56.586 56.100 -0.028 0.000 1.036 303 R CB 0.057 30.339 30.300 -0.029 0.000 0.899 303 R HN 0.233 nan 8.270 nan 0.000 0.473 304 G N 1.327 110.106 108.800 -0.034 0.000 2.246 304 G HA2 -0.300 3.682 3.960 0.037 0.000 0.273 304 G HA3 -0.300 3.682 3.960 0.037 0.000 0.273 304 G C 0.228 175.106 174.900 -0.036 0.000 1.055 304 G CA 0.398 45.478 45.100 -0.033 0.000 0.851 304 G HN 0.479 nan 8.290 nan 0.000 0.500 305 E N -1.135 119.038 120.200 -0.044 0.000 2.498 305 E HA 0.505 4.877 4.350 0.037 0.000 0.203 305 E C 0.779 177.347 176.600 -0.054 0.000 1.013 305 E CA 0.139 56.512 56.400 -0.044 0.000 0.927 305 E CB 0.786 30.461 29.700 -0.043 0.000 1.012 305 E HN 0.700 nan 8.360 nan 0.000 0.482 306 I N -0.462 120.068 120.570 -0.066 0.000 2.908 306 I HA 0.336 4.528 4.170 0.037 0.000 0.300 306 I C -2.059 174.003 176.117 -0.092 0.000 1.385 306 I CA -0.908 60.344 61.300 -0.080 0.000 1.004 306 I CB 2.218 40.156 38.000 -0.102 0.000 1.309 306 I HN -0.235 nan 8.210 nan 0.000 0.449 307 N N 5.285 123.929 118.700 -0.093 0.000 2.372 307 N HA 0.592 5.354 4.740 0.037 0.000 0.291 307 N C -1.689 173.723 175.510 -0.163 0.000 1.024 307 N CA -0.413 52.577 53.050 -0.101 0.000 0.873 307 N CB 1.653 40.106 38.487 -0.057 0.000 1.206 307 N HN 0.494 nan 8.380 nan 0.000 0.486 308 L N 2.608 123.689 121.223 -0.237 0.000 2.295 308 L HA 0.443 4.805 4.340 0.037 0.000 0.281 308 L C -0.134 176.572 176.870 -0.273 0.000 1.018 308 L CA -0.484 54.081 54.840 -0.458 0.000 0.841 308 L CB 0.967 42.467 42.059 -0.933 0.000 1.218 308 L HN 0.465 nan 8.230 nan 0.000 0.424 309 E N 2.213 122.315 120.200 -0.163 0.000 2.222 309 E HA 0.635 5.007 4.350 0.037 0.000 0.267 309 E C -1.128 175.456 176.600 -0.027 0.000 0.963 309 E CA -0.566 55.848 56.400 0.023 0.000 0.837 309 E CB 2.116 31.842 29.700 0.042 0.000 1.183 309 E HN 0.206 nan 8.360 nan 0.000 0.403 310 F N 0.000 120.041 119.950 0.152 0.000 2.286 310 F HA 0.000 4.549 4.527 0.037 0.000 0.279 310 F CA 0.000 58.088 58.000 0.147 0.000 1.383 310 F CB 0.000 39.073 39.000 0.122 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574